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ChemSpider 2D Image | 3052 | C11H18O2

3052

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID15677

More details:






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

1-Methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl formate
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl formate [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanylformiat [German] [ACD/IUPAC Name]
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl formate
2153-26-6 [RN]
218-444-0 [EINECS]
3052
3-Cyclohexene-1-methanol, α,α,4-trimethyl-, formate [ACD/Index Name]
Formiate de 2-(4-méthyl-3-cyclohexén-1-yl)-2-propanyle [French] [ACD/IUPAC Name]
MFCD00036672
More...

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

GTJ0954O31 [DBID]
UNII:GTJ0954O31 [DBID]
FEMA No. 3052 [DBID]
UIQ698033V [DBID]
W305200_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1330 (estimated with error: 89) NIST Spectra mainlib_132297
    • Retention Index (Normal Alkane):

      1333 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2153266; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1683 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 2153266; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 91, 2005, 131-137.) NIST Spectra nist ri
      1666 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2153266; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1688 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 2153266; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 221, 2005, 19-29.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 236.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 94.7±9.3 °C
Index of Refraction: 1.467
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.71
ACD/KOC (pH 5.5): 1689.06
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.71
ACD/KOC (pH 7.4): 1689.06
Polar Surface Area: 26 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 187.7±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.119  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.13
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-003  atm-m3/mole
   Group Method:   1.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.167E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -1.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6603
   Biowin6 (MITI Non-Linear Model):   0.6848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0409
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 5.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  2.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  2.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6913 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 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): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.1
      Log Koc:  2.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.254E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.396  days   
  Kb Half-Life at pH 7:      63.956  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.843  hours
    Half-Life from Model Lake :      176.9  hours   (7.373 days)

 Removal In Wastewater Treatment:
    Total removal:              27.05  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                6.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0359          0.518        1000       
   Water     12.3            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 966 hr




                    

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