ChemSpider 2D Image | Cyclohexyl butyrate | C10H18O2

Cyclohexyl butyrate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID213165

More details:






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

Butanoic acid, cyclohexyl ester [ACD/Index Name]
Butyrate de cyclohexyle [French] [ACD/IUPAC Name]
cyclohexyl butanoate
Cyclohexyl butyrate [ACD/IUPAC Name]
Cyclohexylbutyrat [German] [ACD/IUPAC Name]
Hexahydrophenyl ethyl acetate
1551-44-6 [RN]
216-290-9 [EINECS]
4-06-00-00037 [Beilstein]
Butanoic acid cyclohexyl ester
More...

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

AI3-06059 [DBID]
BRN 2083414 [DBID]
CCRIS 6553 [DBID]
FEMA No. 2351 [DBID]
NSC 53950 [DBID]
NSC53950 [DBID]
W235105_ALDRICH [DBID]
ZINC01684870 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; fresh floral odour reminiscent of benzyl butyrate; intense sweet taste Food and Agriculture Organization of the United Nations Cyclohexyl butyrate
    • Safety:

      24/25 Alfa Aesar B20695
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20695
  • Gas Chromatography
    • Retention Index (Kovats):

      1246 (estimated with error: 47) NIST Spectra mainlib_113256, replib_160119, replib_229801
    • Retention Index (Normal Alkane):

      1209 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1551446; 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
      1202 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1551446; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1492 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1551446; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 214.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 48.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.20
ACD/KOC (pH 5.5): 1691.68
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.20
ACD/KOC (pH 7.4): 1691.68
Polar Surface Area: 26 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 179.3±5.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  213 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.2
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.514E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7597
   Biowin6 (MITI Non-Linear Model):   0.8796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4197
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.1 Pa (0.173 mm Hg)
  Log Koa (Koawin est  ): 5.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  4.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-006 
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  3.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4335 E-12 cm3/molecule-sec
      Half-Life =     0.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.563E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.405  years  
  Kb Half-Life at pH 7:      14.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.091 (BCF = 123.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.528  hours
    Half-Life from Model Lake :      158.8  hours   (6.617 days)

 Removal In Wastewater Treatment:
    Total removal:              23.98  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.14  percent
    Total to Air:                8.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             19.1         1000       
   Water     18.8            360          1000       
   Soil      77.9            720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 431 hr




                    

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