ChemSpider 2D Image | 2,6,6-trimethyl-2-cyclohexenone | C9H14O

2,6,6-trimethyl-2-cyclohexenone

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID79688

More details:

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

2,6,6-Trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2,6,6-Trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
2,6,6-Triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2,6,6-trimethyl-2-cyclohexenone
2,6,6-Trimethylcyclohex-2-en-1-one
2,6,6-trimethylcyclohex-2-enone
20013-73-4 [RN]
243-465-7 [EINECS]
2-Cyclohexen-1-one, 2,6,6-trimethyl- [ACD/Index Name]
2,6,6-trimethyl-1-cyclohex-2-enone
More...

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

077U78EJL5 [DBID]
UNII:077U78EJL5 [DBID]
UNII-077U78EJL5 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1046 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1384 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1386 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1049 (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: 6 K/min; Start T: 40 C; End T: 250 C; Start time: 5 min; CAS no: 20013734; Active phase: PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S., Volatile components of Cistus ladanifer leaves, Flavour Fragr. J., 14, 1999, 300-302.) NIST Spectra nist ri
      1040 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 20013734; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 38(3), 1990, 792-795., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 20013734; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1032 (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: 50 C; End T: 250 C; CAS no: 20013734; 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
      1036 (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: 20013734; 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
      1057.1 (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: 20013734; 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
      1424 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 C(5min) => 3C/min => 200C(4min) => 3C/min => 250C; CAS no: 20013734; Active phase: Supelcowax-10; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S., Volatile components of Cistus ladanifer leaves, Flavour Fragr. J., 14, 1999, 300-302.) NIST Spectra nist ri
      1417 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 20013734; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1376 (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: 20013734; 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., 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: 20013734; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.4 mm; Column length: 40 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 170 C; Start time: 10 min; CAS no: 20013734; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kanasawud, P.; Crouzet, J.C., Mechanism of formation of volatile compounds by thermal degradation of carotenoids in aqueous medium. 1. .beta.-Carotene degradation, J. Agric. Food Chem., 38, 1990, 237-243.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 196.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 75.7±9.8 °C
Index of Refraction: 1.455
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.10
ACD/KOC (pH 5.5): 265.61
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.10
ACD/KOC (pH 7.4): 265.61
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 152.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.483  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  495.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5046
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5332
   Biowin6 (MITI Non-Linear Model):   0.5813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4423
 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):  59.3 Pa (0.445 mm Hg)
  Log Koa (Koawin est  ): 5.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-008 
       Octanol/air (Koa) model:  3.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.04E-006 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0360 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 2.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.52
      Log Koc:  1.789 

 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 = 1.316 (BCF = 20.69)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.6  hours
    Half-Life from Model Lake :      225.1  hours   (9.379 days)

 Removal In Wastewater Treatment:
    Total removal:               6.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                3.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           1.67         1000       
   Water     19.8            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 812 hr

Click to predict properties on the Chemicalize site


Advertisement