ChemSpider 2D Image | 2-Hexanyl acetate | C8H16O2

2-Hexanyl acetate

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID99394

More details:






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

227-716-8 [EINECS]
2-Hexanol, acetate [ACD/Index Name]
2-Hexanyl acetate [ACD/IUPAC Name]
2-Hexanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-hexanyle [French] [ACD/IUPAC Name]
Hexan-2-yl acetate
METHYLAMYL ACETATE
1-METHYLPENTYL ACETATE
2-Hexyl acetate
5953-49-1 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 47) NIST Spectra mainlib_53526
    • Retention Index (Normal Alkane):

      937 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 260 0C; CAS no: 5953491; Active phase: CP-Sil 8CB-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Profitt, M.; Schatz, B.; Bessiere, J.-M.; Chen, C.; Soler, C.; Hossaert-McKey, M., Signalling receptivity: comparison of the emission of volatile compounds by figs of Ficus hispida before, during and after the phase of receptivity to pollinators, Symbiosis, 45, 2008, 1-10., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 5953491; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007.) NIST Spectra nist ri
      923 (Program type: Ramp; Column cl... (show more) ass: 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: 240 C; Start time: 3 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      924 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      925 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., Program type: Ramp; Column cl... (show more) ass: 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: 240 C; Start time: 3 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) 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: 156.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 46.7±8.3 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.73
ACD/KOC (pH 5.5): 528.56
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.73
ACD/KOC (pH 7.4): 528.56
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 164.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  356.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   1.04E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3190  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7256
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3636
 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):  351 Pa (2.63 mm Hg)
  Log Koa (Koawin est  ): 4.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-009 
       Octanol/air (Koa) model:  4.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-007 
       Mackay model           :  6.84E-007 
       Octanol/air (Koa) model:  3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1696 E-12 cm3/molecule-sec
      Half-Life =     1.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.3
      Log Koc:  1.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.003E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.623  days   
  Kb Half-Life at pH 7:       3.658  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.421 (BCF = 26.39)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.902  hours
    Half-Life from Model Lake :      121.4  hours   (5.06 days)

 Removal In Wastewater Treatment:
    Total removal:              32.76  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     3.25  percent
    Total to Air:               29.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.06            31.4         1000       
   Water     25.7            208          1000       
   Soil      66              416          1000       
   Sediment  0.222           1.87e+003    0          
     Persistence Time: 208 hr




                    

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