2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one

Molecular FormulaC₁₃H₁₈O₂
Average mass206.281 Da
Monoisotopic mass206.130676 Da
ChemSpider ID4516172

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one

2,4,4-Trimethyl-3-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]

2,4,4-Trimethyl-3-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-one [ACD/IUPAC Name]

2,4,4-Triméthyl-3-[(1E)-3-oxo-1-butén-1-yl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]

2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one

2,4,4-Trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

249-851-1 [EINECS]

27185-77-9 [RN]

29790-29-2 [RN]

2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-

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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

1629 (estimated with error: 57) NIST Spectra mainlib_108577

Retention Index (Normal Alkane):

Retention Index (Linear):

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

Density:	1.0±0.1 g/cm³
Boiling Point:	323.4±31.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	56.5±3.0 kJ/mol
Flash Point:	121.1±21.8 °C
Index of Refraction:	1.530
Molar Refractivity:	61.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.41
ACD/LogD (pH 5.5):	1.92
ACD/BCF (pH 5.5):	16.90
ACD/KOC (pH 5.5):	263.30
ACD/LogD (pH 7.4):	1.92
ACD/BCF (pH 7.4):	16.90
ACD/KOC (pH 7.4):	263.30
Polar Surface Area:	34 Å²
Polarizability:	24.5±0.5 10^-24cm³
Surface Tension:	37.6±3.0 dyne/cm
Molar Volume:	200.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00063  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  216.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.367 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 :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.906E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4791
   Biowin2 (Non-Linear Model)     :   0.0724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.3195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9873
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 8.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  7.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.00616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5146 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.215500 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.935 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.43
      Log Koc:  1.767 

 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 = 1.350 (BCF = 22.39)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.376E+004  hours   (989.8 days)
    Half-Life from Model Lake : 2.593E+005  hours   (1.08E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0323          0.735        1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site

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2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one

More details:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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