ChemSpider 2D Image | Allyl caproate | C9H16O2

Allyl caproate

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID29006

More details:






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

2-PROPENYL HEXANOATE
2-Propenyl n-hexanoate
Allyl caproate
Allyl hexanoate [ACD/IUPAC Name]
Allyl n-caproate
Allyl n-hexanoate
Allylester kyseliny kapronove [Czech]
Allyl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate d'allyle [French] [ACD/IUPAC Name]
hexanoic acid prop-2-enyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02950 [DBID]
AIDS005096 [DBID]
AIDS-005096 [DBID]
BRN 1761920 [DBID]
CCRIS 6549 [DBID]
FEMA No. 2032 [DBID]
LS-2369 [DBID]
NSC 20962 [DBID]
NSC20962 [DBID]
W203203_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to light yellow stable mobile liquid with fatty-fruity pineapple odour Food and Agriculture Organization of the United Nations 2-Propenyl hexanoate
  • Gas Chromatography
    • Retention Index (Kovats):

      1073 (estimated with error: 47) NIST Spectra mainlib_228456, replib_279281, replib_159210
      1056 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 123682; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1057 (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: 30 C; End T: 210 C; CAS no: 123682; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276., 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: 123682; 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
      1065 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 123682; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123682; 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
      1371 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 123682; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276.) NIST Spectra nist ri
      1356 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 123682; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 123682; 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):

      1061 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 123682; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1062 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 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: 123682; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 123682; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1080 (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: 123682; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      1370 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 123682; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1358 (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: 123682; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1360 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 123682; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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: 186.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.96
ACD/KOC (pH 5.5): 1593.36
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.96
ACD/KOC (pH 7.4): 1593.36
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 175.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.721  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  136.1
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-004  atm-m3/mole
   Group Method:   6.43E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -1.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9558
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2925  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8572
   Biowin6 (MITI Non-Linear Model):   0.9379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5200
 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):  87.5 Pa (0.656 mm Hg)
  Log Koa (Koawin est  ): 4.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  1.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2927 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.751 (BCF = 56.38)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.414  hours
    Half-Life from Model Lake :      131.1  hours   (5.464 days)

 Removal In Wastewater Treatment:
    Total removal:              27.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.58  percent
    Total to Air:               20.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            5.9          1000       
   Water     22.9            208          1000       
   Soil      75.1            416          1000       
   Sediment  0.391           1.87e+003    0          
     Persistence Time: 239 hr




                    

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