ChemSpider 2D Image | MFCD00456730 | C13H22O

MFCD00456730

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID453036

More details:






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

17283-81-7 [RN]
241-318-1 [EINECS]
2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanon [German] [ACD/IUPAC Name]
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone [ACD/IUPAC Name]
4-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-2-butanone [French] [ACD/IUPAC Name]
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butan-2-one
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)butan-2-one
dihydro-?-ionone
dihydro-β-ionone
More...

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

3626 [DBID]
710YK6CESE [DBID]
AI3-32482 [DBID]
C03527 [DBID]
FEMA No. 3626 [DBID]
UNII:710YK6CESE [DBID]
UNII-710YK6CESE [DBID]
W362603_ALDRICH [DBID]
ZINC02565574 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1449 (estimated with error: 57) NIST Spectra mainlib_8458, replib_194690, replib_108938, replib_191954
      1427.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 17283817; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1413 (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: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 17283817; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 38(2), 1990, 471-477.) NIST Spectra nist ri
      1414 (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: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 17283817; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 38(2), 1990, 471-477.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1433 (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: 17283817; 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
      1440 (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 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 17283817; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Naik, S.N.; Rao, Y.R., Composition of the concrete, absolute, headspace and essential oil of the flowers of Michelia champaca Linn., Flavour Fragr. J., 21, 2006, 906-911.) NIST Spectra nist ri
      1443.9 (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: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 17283817; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1405 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 17283817; Active phase: HP-5; Data type: Normal alkane RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) NIST Spectra nist ri
      1825 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 50 C; End T: 240 C; End time: 19 min; Start time: 10 min; CAS no: 17283817; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Charoensiddhi, S.; Anprung, P., Bioacrive compounds and volatile compounds of Thai bael fruit (Aegle marmelos (L.) Correa) as a valuable source for functional food ingredients, Internat. Food Res. J., 15(3), 2008, 287-295.) NIST Spectra nist ri
      1838 (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: 70 C; End T: 220 C; CAS no: 17283817; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Awano, K.; Ishizaki, S.; Takazawa, O.; Kitahara, T., Analysis of ambergris tincture, Flavour Fragr. J., 20, 2005, 18-21.) NIST Spectra nist ri
      1842 (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: 60 C; End T: 240 C; End time: 30 min; CAS no: 17283817; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Joichi, A.; Yomogida, K.; Awano, K.; Ueda, Y., Volatile components of tea-scented modern roses and ancient Chinese roses, Flavour Fragr. J., 20, 2005, 152-157.) NIST Spectra nist ri
    • Retention Index (Linear):

      1436 (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: 290 C; CAS no: 17283817; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flach A.; Dondon R.C.; Singer R.B.; Koehler S.; Amaral M.D.E.; Marsaioli A.J., The chemistry of pollination in selected Brazilian maxillariinae orchids: Floral rewards and fragrance, J. Chem. Ecol., 30(5), 2004, 1045-1056.) NIST Spectra nist ri
      1433 (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: 250 C; CAS no: 17283817; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Gomez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 41(10), 1993, 1669-1676.) NIST Spectra nist ri
      1854 (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: 40 C; End T: 200 C; Start time: 5 min; CAS no: 17283817; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K., Changes in composition of volatile compounds in high pressure treated peach, J. Agric. Food Chem., 42(3), 1994, 785-790.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 93.8±8.4 °C
Index of Refraction: 1.453
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 416.81
ACD/KOC (pH 5.5): 2611.90
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 416.81
ACD/KOC (pH 7.4): 2611.90
Polar Surface Area: 17 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 221.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0162  (Modified Grain method)
    Subcooled liquid VP: 0.0296 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):  9.017
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.594E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -1.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4791
   Biowin6 (MITI Non-Linear Model):   0.4488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5164
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.95 Pa (0.0296 mm Hg)
  Log Koa (Koawin est  ): 6.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-007 
       Octanol/air (Koa) model:  2.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.08E-005 
       Octanol/air (Koa) model:  2.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0517 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 4.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.3
      Log Koc:  2.489 

 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 = 2.649 (BCF = 446.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.216  hours
    Half-Life from Model Lake :        152  hours   (6.332 days)

 Removal In Wastewater Treatment:
    Total removal:              54.26  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    45.08  percent
    Total to Air:                8.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0195          0.271        1000       
   Water     9.81            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  5.22            8.1e+003     0          
     Persistence Time: 994 hr




                    

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