ChemSpider 2D Image | 3646 | C5H8O

3646

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID54980

More details:



Featured data source



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

107-86-8 [RN]
203-527-6 [EINECS]
2-Butenal, 3-methyl- [ACD/Index Name]
2JZ2B60W76
3,3-Dimethylacrolein
3,3-Dimethylacrylaldehyde
3646
3-Methyl-2-butenal [ACD/IUPAC Name]
3-Methyl-2-butenal [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 149164 [DBID]
304077_ALDRICH [DBID]
66260_FLUKA [DBID]
bmse000474 [DBID]
C07330 [DBID]
C15604 [DBID]
CHEBI:15825 [DBID]
FEMA No. 3646 [DBID]
NSC149164 [DBID]
W364607_ALDRICH [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; almond, mild-buttery aroma Food and Agriculture Organization of the United Nations 3-Methyl-2-butenal
    • Safety:

      10-20/22-37/38-41-43 Alfa Aesar B22226
      24-26-36/37/39 Alfa Aesar B22226
      6.1 Alfa Aesar B22226
      Danger Alfa Aesar B22226
      H331-H318-H226-H302-H315-H317-H335 Alfa Aesar B22226
      P280-P262-P305+P351+P338-P304+P340-P310 Alfa Aesar B22226
      TBC SynQuest 2315-1-00
      Xn Abblis Chemicals AB1006170
    • Chemical Class:

      An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. ChEBI CHEBI:15825, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15825
    • Compound Source:

      Aegilops tauschii PlantCyc PRENAL
      Amaranthus hypochondriacus PlantCyc PRENAL
      Amborella trichopoda PlantCyc PRENAL
      Anacardium occidentale PlantCyc PRENAL
      Aquilegia coerulea PlantCyc PRENAL
      Arabidopsis halleri PlantCyc PRENAL
      Arabidopsis lyrata PlantCyc PRENAL
      Arabidopsis thaliana col PlantCyc PRENAL
      Beta vulgaris subsp. vulgaris PlantCyc PRENAL
      Boechera stricta PlantCyc PRENAL
      Brachypodium distachyon PlantCyc PRENAL
      Brassica napus PlantCyc PRENAL
      Brassica oleracea var. capitata PlantCyc PRENAL
      Brassica oleracea var. oleracea PlantCyc PRENAL
      Brassica rapa FPsc PlantCyc PRENAL
      Brassica rapa subsp. pekinensis PlantCyc PRENAL
      Calotropis gigantea PlantCyc PRENAL
      Camptotheca acuminata PlantCyc PRENAL
      Cannabis sativa PlantCyc PRENAL
      Capsella grandiflora PlantCyc PRENAL
      Capsella rubella PlantCyc PRENAL
      Capsicum annuum PlantCyc PRENAL
      Carica papaya PlantCyc PRENAL
      Catharanthus roseus PlantCyc PRENAL
      Chenopodium quinoa PlantCyc PRENAL
      Cicer arietinum PlantCyc PRENAL
      Citrus clementina PlantCyc PRENAL
      Citrus sinensis PlantCyc PRENAL
      Corchorus capsularis PlantCyc PRENAL
      Cucumis sativus PlantCyc PRENAL
      cytokinins degradation PlantCyc PRENAL
      Daucus carota subsp. sativus PlantCyc PRENAL
      Dianthus caryophyllus PlantCyc PRENAL
      Eucalyptus grandis PlantCyc PRENAL
      Eutrema salsugineum PlantCyc PRENAL
      Fragaria vesca subsp. vesca PlantCyc PRENAL
      Glycine max PlantCyc PRENAL
      Gossypium raimondii PlantCyc PRENAL
      Helianthus annuus PlantCyc PRENAL
      Hordeum vulgare subsp. vulgare PlantCyc PRENAL
      Humulus lupulus var. lupulus PlantCyc PRENAL
      Kalanchoe fedtschenkoi PlantCyc PRENAL
      Kalanchoe laxiflora PlantCyc PRENAL
      Leersia perrieri PlantCyc PRENAL
      Linum usitatissimum PlantCyc PRENAL
      Lotus japonicus PlantCyc PRENAL
      Malus domestica PlantCyc PRENAL
      Manihot esculenta PlantCyc PRENAL
      Medicago truncatula PlantCyc PRENAL
      Mimulus guttatus PlantCyc PRENAL
      Miscanthus sinensis PlantCyc PRENAL
      Musa acuminata PlantCyc PRENAL
      Nicotiana tabacum PlantCyc PRENAL
      Olea europaea var. sylvestris PlantCyc PRENAL
      Oropetium thomaeum PlantCyc PRENAL
      Oryza brachyantha PlantCyc PRENAL
      Oryza glaberrima PlantCyc PRENAL
      Oryza punctata PlantCyc PRENAL
      Oryza rufipogon PlantCyc PRENAL
      Oryza sativa Japonica Group PlantCyc PRENAL
      Panicum hallii PlantCyc PRENAL
      Panicum virgatum PlantCyc PRENAL
      Petunia axillaris PlantCyc PRENAL
      Phaseolus vulgaris PlantCyc PRENAL
      Physcomitrella patens PlantCyc PRENAL
      Populus trichocarpa PlantCyc PRENAL
      Prunus persica PlantCyc PRENAL
      Ricinus communis PlantCyc PRENAL
      Rosa chinensis PlantCyc PRENAL
      Rosa multiflora PlantCyc PRENAL
      Salvia miltiorrhiza PlantCyc PRENAL
      Setaria italica PlantCyc PRENAL
      Setaria viridis PlantCyc PRENAL
      Solanum lycopersicum PlantCyc PRENAL
      Solanum melongena PlantCyc PRENAL
      Solanum pennellii PlantCyc PRENAL
      Solanum tuberosum PlantCyc PRENAL
      Sorghum bicolor PlantCyc PRENAL
      Sphagnum fallax PlantCyc PRENAL
      Spinacia oleracea PlantCyc PRENAL
      Thellungiella parvula PlantCyc PRENAL
      Theobroma cacao PlantCyc PRENAL
      Trifolium pratense PlantCyc PRENAL
      Triticum aestivum PlantCyc PRENAL
      Triticum urartu PlantCyc PRENAL
      Vitis vinifera PlantCyc PRENAL
      Zea mays subsp. mays PlantCyc PRENAL
      Zostera marina PlantCyc PRENAL
    • Bio Activity:

      isopentenyl adenosine + FAD + H2O + H+ -> adenosine + 3-methyl-2-butenal + FADH2 PlantCyc PRENAL
      N6-dimethylallyladenine + FAD + H2O + H+ -> 3-methyl-2-butenal + adenine + FADH2 PlantCyc PRENAL
  • Gas Chromatography
    • Retention Index (Kovats):

      692 (estimated with error: 45) NIST Spectra mainlib_190005
    • Retention Index (Normal Alkane):

      755 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 40C(2min) => 2C/min =>200C =>15C/min =>250C (30min); CAS no: 107868; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L., Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE), Food Chem., 101, 2007, 1279-1284.) NIST Spectra nist ri
      717 (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: 0 C; End T: 250 C; CAS no: 107868; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      778 (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: 107868; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      780 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 107868; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      790 (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: 50 C; End T: 230 C; End time: 10 min; Start time: 4 min; CAS no: 107868; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 24, 2008, 25-30.) NIST Spectra nist ri
      787 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 107868; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      784 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 107868; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri
      781 (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: 280 C; End time: 40 min; Start time: 10 min; CAS no: 107868; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri
      730 (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 (6min) => 2.5C/min => 150C => 90C/min => 250C; CAS no: 107868; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Margaria, C.A.; Shaw, P.E.; Goodner, K.L., Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 50, 2002, 5386-5390.) NIST Spectra nist ri
      753 (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: 107868; 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
      1199 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 107868; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.) NIST Spectra nist ri
      1233 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 107868; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) NIST Spectra nist ri
      1206 (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: 107868; 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
    • Retention Index (Linear):

      748.4 (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: 50 C; End T: 270 C; CAS no: 107868; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) NIST Spectra nist ri
      737 (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: 2 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 107868; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      753 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 107868; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149.) NIST Spectra nist ri
      719.2 (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: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 107868; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri
      728.7 (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: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 107868; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri
      718 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 107868; Active phase: SE-30; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V., Study of the composition of volatiles in raw and processed sardine by gas chromatography and gas chromatography-mass spectrometry, Zh. Anal. Khim., 51(7), 1996, 791-795.) NIST Spectra nist ri
      796 (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(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 107868; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sampaio, T.S.; Nogueira, P.C.L., Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity, Food Chem., 95, 2006, 606-610.) NIST Spectra nist ri
      783.3 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 107868; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      758 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(5min) => 3C/min => 20C => 5C/min =>100C 15C/min => 150C (5min); CAS no: 107868; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 50, 2002, 6459-6467.) NIST Spectra nist ri
      791 (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: 107868; 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.) NIST Spectra nist ri
      744 (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: 107868; 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
      800 (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: 280 C; CAS no: 107868; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) NIST Spectra nist ri
      1189 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 107868; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1202 (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: 107868; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., 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: 107868; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) NIST Spectra nist ri
      1215 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 107868; Active phase: EC-WAX; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: le Guen, S.; Prost, C.; Demaimay, M., Evaluation of the representativeness of the odor of cooked mussel extracts and the relationship between sensory descriptors and potent odorants, J. Agric. Food Chem., 49, 2001, 1321-1327., 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: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 107868; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Guen, S.; Prost, C.; Demaimay, M., Characterization of odorant compounds of mussels (Mytilus edulis) according to their origin using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 896, 2000, 361-371.) NIST Spectra nist ri
      1212 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 107868; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Guen, S.; Prost, C.; Demaimay, M., Characterization of odorant compounds of mussels (Mytilus edulis) according to their origin using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 896, 2000, 361-371.) NIST Spectra nist ri
      1200 (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: 107868; 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
      1220.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 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: 107868; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 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
      1221 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 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: 107868; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 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
      1222 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 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: 107868; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 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
      1230 (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: 1 min; Start time: 1 min; CAS no: 107868; Active phase: FFAP; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 134.0±0.0 °C at 760 mmHg
Vapour Pressure: 8.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 109.77
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 109.77
Polar Surface Area: 17 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 101.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  134 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.342e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.887E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -2.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8803
   Biowin6 (MITI Non-Linear Model):   0.9483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7260
 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):  1.03E+003 Pa (7.71 mm Hg)
  Log Koa (Koawin est  ): 3.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-009 
       Octanol/air (Koa) model:  9.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  7.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6960 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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 = 0.184 (BCF = 1.529)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.05  hours
    Half-Life from Model Lake :      295.6  hours   (12.32 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.829           4.45         1000       
   Water     43.4            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 314 hr




                    

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