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ChemSpider 2D Image | 3342 | C8H14O2

3342

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID4515121
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Hexénoate d'éthyle [French] [ACD/IUPAC Name]
(3E)-ethyl 3-hexenoate
2396-83-0 [RN]
247-798-9 [EINECS]
3342
3-Hexenoic acid, ethyl ester [ACD/Index Name]
3-Hexenoic acid, ethyl ester, (3E)- [ACD/Index Name]
3-Hexenoic acid, ethyl ester, (E)-
Ethyl (3E)-3-hexenoate [ACD/IUPAC Name]
Ethyl (3E)-hex-3-enoate
More...

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

U53D99S694 [DBID]
340294_ALDRICH [DBID]
FEMA No. 3342 [DBID]
UNII:U53D99S694 [DBID]
UNII-U53D99S694 [DBID]
W334200_ALDRICH [DBID]
ZINC01850847 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      992 (estimated with error: 47) NIST Spectra mainlib_164686, mainlib_53512, replib_3885
    • Retention Index (Normal Alkane):

      986 (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: 40 C; End T: 250 C; End time: 30 min; CAS no: 2396830; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      987 (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: 40 C; End T: 250 C; End time: 30 min; CAS no: 2396830; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      984 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 2396830; Active phase: OV-1; Carrier gas: N2; Data type: Normal alkane RI; Authors: Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 27(4), 1979, 872-876.) NIST Spectra nist ri
      1003 (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: 4 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 2396830; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M., Volatile constituents of fermented sugar baits and their attraction to lepidopteran species, J. Agric. Food Chem., 53, 2005, 953-958.) NIST Spectra nist ri
      1007 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.249 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; CAS no: 2396830; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J., Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia, Flavour Fragr. J., 19, 2004, 145-148.) NIST Spectra nist ri
    • Retention Index (Linear):

      1290 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 2396830; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) 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: 169.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 59.4±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.67
ACD/KOC (pH 5.5): 393.99
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.67
ACD/KOC (pH 7.4): 393.99
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 157.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  166.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  480.5
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  988.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.204E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -1.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3235  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7943
   Biowin6 (MITI Non-Linear Model):   0.9047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4620
 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):  224 Pa (1.68 mm Hg)
  Log Koa (Koawin est  ): 4.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-008 
       Octanol/air (Koa) model:  3.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-007 
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  3.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4525 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.0525 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.159 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.33
      Log Koc:  1.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.967E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.783  days   
  Kb Half-Life at pH 7:       1.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.312 (BCF = 20.53)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000636 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.315  hours
    Half-Life from Model Lake :      125.2  hours   (5.218 days)

 Removal In Wastewater Treatment:
    Total removal:              24.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.88  percent
    Total to Air:               21.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.524           1.42         1000       
   Water     27.9            208          1000       
   Soil      71.4            416          1000       
   Sediment  0.192           1.87e+003    0          
     Persistence Time: 200 hr




                    

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