ChemSpider 2D Image | 4-Acetyl-1,4-dimethyl-1-cyclohexene | C10H16O

4-Acetyl-1,4-dimethyl-1-cyclohexene

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID58780

More details:

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

1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanone [ACD/IUPAC Name]
1-(1,4-Diméthyl-3-cyclohexén-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(1,4-Dimethylcyclohex-3-en-1-yl)ethanone
1,4-Dimethyl-3-cyclohexenyl methyl ketone
1,4-Dimethylcyclohex-3-enyl methyl ketone
256-150-4 [EINECS]
43219-68-7 [RN]
4-Acetyl-1,4-dimethyl-1-cyclohexene
Ethanone, 1-(1,4-dimethyl-3-cyclohexen-1-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:US73ACJ84D [DBID]
US73ACJ84D [DBID]
FEMA No. 3449 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1161 (estimated with error: 57) NIST Spectra mainlib_68749, replib_31539
      1126 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; CAS no: 43219687; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Sanz, J., Essential oil composition of the aerial parts of Cachrys sicula L., Flavour Fragr. J., 17, 2002, 64-68.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 40 C; End T: 230 C; Start time: 5 min; CAS no: 43219687; Active phase: OV-101; Data type: Normal alkane RI; Authors: Nykanen, I., High Resolution Gas Chromatographic - Mass Spectrometric determination of the Flavour Composition of Wild Majoram (Origanum vulgare L.) Cultivated in Finland, Z. Lebensm Unters Forsch, 183, 1986, 267-272.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 40 C; End T: 230 C; Start time: 5 min; CAS no: 43219687; Active phase: OV-101; Data type: Normal alkane RI; Authors: Nykanen, I., High Resolution Gas Chromatographic - Mass Spectrometric determination of the Flavour Composition of Wild Majoram (Origanum vulgare L.) Cultivated in Finland, Z. Lebensm Unters Forsch, 183, 1986, 267-272.) NIST Spectra nist ri
      1152 (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: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 43219687; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 20, 2005, 164-168.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 43219687; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1505 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 43219687; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri

    • Retention Index (Linear):

      1145 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 20 min; CAS no: 43219687; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verite, P.; Nacer, A.; Kabouche, Z.; Seguin, E., Composition of seeds and stems essential oils of Pituranthos scoparius (Coss. & Dur.) Schinz, Flavour Fragr. J., 19, 2004, 562-564.) NIST Spectra nist ri
      1504 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 25 min; Start time: 10 min; CAS no: 43219687; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Varming, C.; Petersen, M.A.; Poll, L., Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling, J. Agric. Food Chem., 52, 2004, 1647-1652.) 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: 205.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 72.8±19.2 °C
Index of Refraction: 1.459
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.34
ACD/KOC (pH 5.5): 774.97
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.34
ACD/KOC (pH 7.4): 774.97
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 167.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.426  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  289.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1680.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4980
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5112
   Biowin6 (MITI Non-Linear Model):   0.5398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5623
 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):  52.4 Pa (0.393 mm Hg)
  Log Koa (Koawin est  ): 4.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-008 
       Octanol/air (Koa) model:  2.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-006 
       Mackay model           :  4.58E-006 
       Octanol/air (Koa) model:  1.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9402 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.3
      Log Koc:  2.058 

 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 = 1.472 (BCF = 29.63)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.637  hours
    Half-Life from Model Lake :        165  hours   (6.873 days)

 Removal In Wastewater Treatment:
    Total removal:              11.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.11  percent
    Total to Air:                7.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0513          0.515        1000       
   Water     16.8            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.26            8.1e+003     0          
     Persistence Time: 762 hr

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