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Search term: CJPNOLIZCWDHJK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Pentadecanone | C15H30O

2-Pentadecanone

  • Molecular FormulaC15H30O
  • Average mass226.398 Da
  • Monoisotopic mass226.229660 Da
  • ChemSpider ID55242

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

219-064-8 [EINECS]
2345-28-0 [RN]
2-Pentadecanon [German] [ACD/IUPAC Name]
2-Pentadecanone [ACD/Index Name] [ACD/IUPAC Name]
2-Pentadécanone [French] [ACD/IUPAC Name]
Methyl tridecyl ketone
MFCD00053712 [MDL number]
Pentadecan-2-one
(3e,5e,7e,9e,11e,13e)-Pentadeca-3,5,7,9,11,13-Hexaen-2-One
[2345-28-0] [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3724 [DBID]
B2Q48J997N [DBID]
76535_FLUKA [DBID]
AI3-11706 [DBID]
FEMA No. 3724 [DBID]
UNII:B2Q48J997N [DBID]
UNII-B2Q48J997N [DBID]
W372404_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1648 (estimated with error: 57) NIST Spectra mainlib_236978, replib_163285, replib_376706
      1688 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 2345280; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Verma, S.C.; Dhawan, S.; Khan, M.; Ramesh, S.; Singh, S.C.; Yadav, A.; Srivastava, S.K., Essential oil composition of Murraya exotica from the plains of northern India, Flavour Fragr. J., 21, 2006, 140-142.) NIST Spectra nist ri
      1685.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 220 C; CAS no: 2345280; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 1.13 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1687.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 200 C; CAS no: 2345280; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1690.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 2345280; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1679 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 2345280; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1699 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 2345280; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P.; Morris, J.A.; Pandey, R.N.; Schwarzbach, A.E., Cryptic speciation between Juniperus deltoides and Juniperus oxycedrus (Cupressaceae) in the Mediterranean, Biochem. Syst. Ecol., 33, 2005, 771-787.) NIST Spectra nist ri
      1698 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; Start time: 2 min; CAS no: 2345280; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Schwob, I.; Bessiere, J.-M.; Masotti, V.; Viano, J., Changes in essential oil composition in Saint John's wort (Hypericum perforatum L.) aerial parts during its phenological cycle, Biochem. Syst. Ecol., 32, 2004, 735-745., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 2345280; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Salido, S.; Altarejos, J.; Nogueras, M.; Sanchez, A.; Pannecouque, C.; Witvrouw, M.; De Clercq, E., Chemical studies of essential oils of Juniperus oxycedrus ssp. badia, J. Ethnopharmacol., 81, 2002, 129-134., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 2345280; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528.) NIST Spectra nist ri
      1666.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.29 mm; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 2345280; Active phase: Apolane; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.28 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1678.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.29 mm; Column length: 43 m; Column type: Capillary; Start T: 220 C; CAS no: 2345280; Active phase: Apolane; Carrier gas: N2; Phase thickness: 0.28 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      2011 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 2345280; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri

    • Retention Index (Lee):

      286.58 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2345280; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1698 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 220 0C ^ 20 0C/min -> 280 0C; CAS no: 2345280; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xie, J.; Sun, B.; Zheng, F.; Wang, S., Volatile flavor constituents in roasted pork of mini-pig, Food Chem., 109, 2008, 506-514., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 2345280; Active phase: DB-1; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ouattara, L.; Koudou, J.; Obame, L.C.E.; Karou, D.S.; Traore, A.; Bessiere, J.M., Chemical composition and antibacterial activity of Cochlospermum planchoni Hook. f. ex Planch essential oil from Burkina Faso, Pakistan J. Biol. Sci., 10(22), 2007, 4177-4179.) NIST Spectra nist ri
      1670 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2345280; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      1673 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 40 min; CAS no: 2345280; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 80, 2003, 353-358., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 2345280; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) NIST Spectra nist ri
      1682 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 2345280; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Brun, G.; Bessiere, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae), Flavour Fragr. J., 16, 2001, 116-119., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 2345280; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1683 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 2345280; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Beck, P.O.; Bessiere, J.M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon, Flavour Fragr. J., 15, 2000, 182-185.) NIST Spectra nist ri
      1680 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 2345280; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri
      1675 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 2345280; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1681 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 2345280; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      1678 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2345280; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 2345280; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      1696 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 120C => 10C/min =>250C (5min); CAS no: 2345280; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Astiasaran, I.; Bello, J., Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS, J. Agric. Food Chem., 48, 2000, 2395-2400., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 2345280; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 2345280; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri
      1679 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 2345280; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 2345280; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 27(4), 1979, 872-876.) NIST Spectra nist ri
      1688.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 2345280; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri
      1705 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (5 min) ^ 20 0C/min -> 60 0C (5 min) ^ 4 0C/min -> 250 0C (10 min); CAS no: 2345280; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Madruga, M.S.; Arruda, S.G.B.; Narain, N.; Souza, J.G., Castration and slaughter age effects on panel assessment and aroma compounds of the "mestico" goat meat, Meat Sci., 56, 2000, 117-125., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2345280; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1708 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 2345280; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1697 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 2345280; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O., Chemical composition of the floral essential oil of Randia matudae from Monteverde, Costa Rica, Flavour Fragr. J., 21, 2006, 244-246.) NIST Spectra nist ri
      1702 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 2345280; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.) NIST Spectra nist ri
      1703 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 2345280; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Congiu, R.; Falconieri, D.; Marongiu, B.; Piras, A.; Porcedda, S., Extraction and isolation of Pistacia lentiscus L. essential oil by supercritical CO2, Flavour Fragr. J., 17, 2002, 239-244.) NIST Spectra nist ri
      1690 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C =>20C/min =>280C; CAS no: 2345280; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Viana, F.A.; Andrade-Neto, M.; Pouliquen, Y.B.M.; Lucien, V.G., Chemical composition of the essential oil from roots of Philodendron acutatum Schott., J. Essent. Oil Res., 14(3), 2002, 172-174.) NIST Spectra nist ri
      1684 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 240 C; End time: 20 min; Start time: 8 min; CAS no: 2345280; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 902, 2000, 389-404.) NIST Spectra nist ri
      1717 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 2345280; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.) NIST Spectra nist ri
      1723 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 2345280; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.) NIST Spectra nist ri
      1693 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; Start time: 5 min; CAS no: 2345280; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-R.; Macku, C.; Shibamoto, T., Isolation and identification of headspace volatiles formed in heated butter, J. Agric. Food Chem., 39(11), 1991, 1972-1975.) NIST Spectra nist ri
      1697.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 2345280; Active phase: DB-5; Data type: Normal alkane RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 1. Qualitative and quantitative differences in uncured and cured pork, J. Agric. Food Chem., 39(2), 1991, 344-350.) NIST Spectra nist ri
      1700 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(5min)=>8C/min=>200C=>2C/min=>250C; CAS no: 2345280; Active phase: SE-54; Data type: Normal alkane RI; Authors: Suzuki, J.; Bailey, M.E., Direct sampling capillary GLC analysis of flavor volatiles from ovine fat, J. Agric. Food Chem., 33(3), 1985, 343-347.) NIST Spectra nist ri
      2029 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 2345280; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 51, 2005, 185-188.) NIST Spectra nist ri
      2025 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 2345280; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149.) NIST Spectra nist ri
      2023 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 2345280; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 2345280; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2031 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 2345280; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1998 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 2345280; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) NIST Spectra nist ri
      2010 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 2345280; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2014 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 2345280; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2056 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 2345280; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds identified in headspace samples of peanut oil heated under temperatures ranging from 50 to 200 C, J. Agric. Food Chem., 41(9), 1993, 1467-1470.) NIST Spectra nist ri
      1995 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 2345280; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
      2017 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 190 C; End time: 30 min; CAS no: 2345280; Active phase: SP-1000; Carrier gas: N2; Phase thickness: 0.43 um; Data type: Normal alkane RI; Authors: De Llano D.G.; Ramos M.; Polo C.; Sanz J.; Martinez-Castro I., Evolution of the volatile components of an artisanal blue cheese during ripening, J. Dairy Sci., 73(7), 1990, 1676-1683.) NIST Spectra nist ri
      2018 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 2345280; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      2020 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 2345280; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      2011 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2345280; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Peppard, T.L.; Ramus, S.A., Use of Kovats' gas chromatographic retention indices in beer flavor studies, Am. Soc. Brew. Chem. Proc., 46(2), 1988, 26-30.) NIST Spectra nist ri

    • Retention Index (Linear):

      1682 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 2345280; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 2345280; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 2345280; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 20 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 2345280; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Valero, E.; Sanz, J.; Martinez-Castro, I., Volatile components in microwave- and conventionally-heated milk, Food Chem., 66, 1999, 333-338.) NIST Spectra nist ri
      1684 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 2345280; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      1676 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 22 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; CAS no: 2345280; Active phase: SE-30; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Linear RI; Authors: de Frutos, M.; Sanz, J.; Martinez-Castro, I., Characterization of artisanal cheeses by GC and GC/MS analysis of their medium volatility (SDE) fraction, J. Agric. Food Chem., 39(3), 1991, 524-530.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.5 m; Column type: Packed; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; CAS no: 2345280; Active phase: OV-101; Substrate: Gas-Chrom Q; Data type: Linear RI; Authors: Nixon, L.N.; Wong, E.; Johnson, C.B.; Birch, E.J., Nonacidic constituents of volatiles from cooked mutton, J. Agric. Food Chem., 27(2), 1979, 355-359.) NIST Spectra nist ri
      1681 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min)=>2C/min=>220C=>5C/min=>250C(15min); CAS no: 2345280; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Chassagne, D.; Crouzet, J., Free and bound flavour components of amazonian fruits. 1: Bacuri, Flavour Fragr. J., 14, 1999, 303-311., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 2345280; Active phase: OV-1; Carrier gas: N2; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 24(2), 1976, 336-341.) NIST Spectra nist ri
      1689 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 2345280; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      1703 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 2345280; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Rodriguez-Burruezo, A.; Kollmannsberger, H.; Prohens, J.; Nitz, S.; Nuez, F., Analysis of the volatile aroma constituents of parental and hybrid clones of pepino (Solanum muricatum), J. Agric. Food Chem., 52, 2004, 5663-5669.) NIST Spectra nist ri
      1694 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 2345280; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fokialakis, N.; Melliou, E.; Magiatis, P.; Harvala, C.; Mitaku, S., Composition of the steam volatiles of six Euphorbia spp. from Greece, Flavour Fragr. J., 18, 2003, 39-42.) NIST Spectra nist ri
      1705 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 2345280; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri
      1702 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 2345280; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 2345280; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri
      1696 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min)=>2C/min=>220C=>5C/min=>250C(15min); CAS no: 2345280; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Chassagne, D.; Crouzet, J., Free and bound flavour components of amazonian fruits. 1: Bacuri, Flavour Fragr. J., 14, 1999, 303-311.) NIST Spectra nist ri
      1713 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: OC=>60C/min=>60C(5min) =>4C/min =>250C(20min); CAS no: 2345280; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Owens J.D.; Allagheny N.; Kipping G.; Ames J.M., Formation of volatile compounds during Bacillus subtilis fermentation of soya beans, J. Sci. Food Agric., 74(1), 1997, 132-140.) NIST Spectra nist ri
      1656 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 2345280; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) NIST Spectra nist ri
      1699 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2345280; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      2019 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 2345280; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Basset, B.; Cohen, S.; Payot, T.; Barillier, D., Identification of trace volatile compounds in freshly distilled Calvados and Cognac: Carbonyl and sulphur compounds, J. Food Comp. Anal., 19, 2006, 28-40., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 2345280; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      2010 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 2345280; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) NIST Spectra nist ri
      2023 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min)=>10C/min =>80C=>2C/min=>240C; CAS no: 2345280; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Ziino, M.; Condurso, C.; Romeo, V.; Zappala, M., Solid-phase microextraction and gas chromatography-mass spectrometry for rapid characterisation of semi-hard cheeses, Anal. Bioanal. Chem., 380, 2004, 930-936.) NIST Spectra nist ri
      1996 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 2345280; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      2002 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 2345280; Active phase: CP-Wax 52CB; Carrier gas: H2; Data type: Linear RI; Authors: Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 81, 2001, 1547-1552.) NIST Spectra nist ri
      1997 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 2345280; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 2345280; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      2041 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 2345280; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri
      2027 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 2345280; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      2021 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 2345280; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 45, 1997, 850-858.) NIST Spectra nist ri
      2028 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 2345280; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) NIST Spectra nist ri
      2016 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 225 C; End time: 80 min; CAS no: 2345280; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Gas chromatographic analysis of volatile components of ginger oil (Zingiber officinale Roscoe) extracted with liquid carbon dioxide, J. Agric. Food Chem., 36, 1988, 322-328.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 293.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 83.9±12.6 °C
Index of Refraction: 1.437
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34879.14
ACD/KOC (pH 5.5): 62108.68
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34879.14
ACD/KOC (pH 7.4): 62108.68
Polar Surface Area: 17 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 273.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00359  (Modified Grain method)
    MP  (exp database):  39.5 deg C
    BP  (exp database):  294 deg C
    Subcooled liquid VP: 0.00485 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4683
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37497 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-003  atm-m3/mole
   Group Method:   2.50E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -1.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7550
   Biowin2 (Non-Linear Model)     :   0.7657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7501
   Biowin6 (MITI Non-Linear Model):   0.8824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2792
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.647 Pa (0.00485 mm Hg)
  Log Koa (Koawin est  ): 6.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-006 
       Octanol/air (Koa) model:  1.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  0.000148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4776 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3215
      Log Koc:  3.507 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.657 (BCF = 453.7)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.0025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.888  hours
    Half-Life from Model Lake :      146.8  hours   (6.115 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    86.38  percent
    Total to Air:                3.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            13.2         1000       
   Water     8.9             360          1000       
   Soil      52.2            720          1000       
   Sediment  37.8            3.24e+003    0          
     Persistence Time: 662 hr

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