ChemSpider 2D Image | (2E)-methyl 2-hexenoate | C7H12O2

(2E)-methyl 2-hexenoate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID4516564
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexénoate de méthyle [French] [ACD/IUPAC Name]
(2E)-methyl 2-hexenoate
13894-63-8 [RN]
237-663-2 [EINECS]
2-Hexenoic acid, methyl ester, (2E)- [ACD/Index Name]
2-Hexenoic acid, methyl ester, (E)-
4U1VO1 &&E Form
Hex-2-enoic acid methyl ester, (E)-
Methyl (2E)-2-hexenoate [ACD/IUPAC Name]
Methyl (2E)-hex-2-enoate
More...

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

X2DDU82182 [DBID]
AI3-36590 [DBID]
FEMA No. 2709 [DBID]
UNII:X2DDU82182 [DBID]
UNII-X2DDU82182 [DBID]
ZINC01850854 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar L08030
      3 Alfa Aesar L08030
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L08030
      H226 Alfa Aesar L08030
      IRRITANT Alfa Aesar L08030
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L08030
      Warning Alfa Aesar L08030
  • Gas Chromatography
    • Retention Index (Kovats):

      892 (estimated with error: 47) NIST Spectra mainlib_26775, mainlib_20697, replib_151092, replib_53498, replib_41981
    • Retention Index (Normal Alkane):

      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13894638; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Iwaoka, W.T.; Zhang, X.; Hamilton, R.A.; Chia, C.L.; Tang, C.S., Identifying volatiles in soursop and comparing their changing profiles during ripening, HortScience, 28(8), 1993, 817-819.) NIST Spectra nist ri
      947 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13894638; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      948 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13894638; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1284 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 13894638; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 51, 2003, 6530-6536.) NIST Spectra nist ri
    • Retention Index (Linear):

      939 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 13894638; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      966 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 13894638; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 16, 2004, 302-304.) NIST Spectra nist ri
      1279 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 13894638; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      1284 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 13894638; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.) NIST Spectra nist ri
      1305 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 13894638; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Suarez, M.; Duque, C., Volatile constituents of lulo (Salanum vestissimum D.) fruit, J. Agric. Food Chem., 39(8), 1991, 1498-1500.) 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: 149.3±9.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 45.4±6.2 °C
Index of Refraction: 1.428
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.10
ACD/KOC (pH 5.5): 369.30
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.10
ACD/KOC (pH 7.4): 369.30
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 141.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1439
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3068.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-004  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.692E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3545  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7866
   Biowin6 (MITI Non-Linear Model):   0.9026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4360
 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):  384 Pa (2.88 mm Hg)
  Log Koa (Koawin est  ): 4.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-009 
       Octanol/air (Koa) model:  3.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-007 
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  2.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4225 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.0825 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.117 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.934 (BCF = 8.597)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.236  hours
    Half-Life from Model Lake :      173.9  hours   (7.245 days)

 Removal In Wastewater Treatment:
    Total removal:               7.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                5.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             9.26         1000       
   Water     30.3            208          1000       
   Soil      67.4            416          1000       
   Sediment  0.11            1.87e+003    0          
     Persistence Time: 232 hr




                    

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