ChemSpider 2D Image | Allyl heptylate | C10H18O2

Allyl heptylate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID8540

More details:






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

142-19-8 [RN]
205-527-1 [EINECS]
2-Propenyl heptanoate
Allyl heptanoate [ACD/IUPAC Name]
Allyl heptylate
Allylester kyseliny enanthove [Czech]
Allyl-heptanoat [German] [ACD/IUPAC Name]
Heptanoate d'allyle [French] [ACD/IUPAC Name]
heptanoic acid allyl ester
Heptanoic acid, 2-propen-1-yl ester [ACD/Index Name]
More...

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

AI3-36009 [DBID]
FEMA No. 2031 [DBID]
NSC 20969 [DBID]
NSC20969 [DBID]
W203106_ALDRICH [DBID]
ZINC01577282 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to yellow liquid with sweet fruity pineapple odour and a slight banana hint Food and Agriculture Organization of the United Nations 2-Propenyl heptanoate
    • Safety:

      21/22-36/38 Alfa Aesar L10671
      26-36/37 Alfa Aesar L10671
      6.1 Alfa Aesar L10671
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L10671
      H302-H312-H315-H319 Alfa Aesar L10671
      HARMFUL / IRRITANT Alfa Aesar L10671
      P280-P305+P351+P338-P362-P301+P312-P312-P501a Alfa Aesar L10671
      Warning Alfa Aesar L10671
  • Gas Chromatography
    • Retention Index (Kovats):

      1173 (estimated with error: 47) NIST Spectra mainlib_118223, replib_160110, replib_284925
    • Retention Index (Normal Alkane):

      1156 (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: 142198; 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
      1180 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 142198; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: David, F.; Scanlan, F.; Sandra, P.; Szelewski, M., Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160 (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: 142198; 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
      1163 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 142198; 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
      1180 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 290 C; CAS no: 142198; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: David, F.; Scanlan, F.; Sandra, P., Retention time locking in flavor analysis, 2000.) NIST Spectra nist ri
      1468 (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: 142198; 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
      1463 (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: 142198; 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: 214.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.84
ACD/KOC (pH 5.5): 2471.46
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.84
ACD/KOC (pH 7.4): 2471.46
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 192.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.227  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.64
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-004  atm-m3/mole
   Group Method:   9.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -1.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2615  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8648
   Biowin6 (MITI Non-Linear Model):   0.9393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5460
 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):  27.9 Pa (0.209 mm Hg)
  Log Koa (Koawin est  ): 5.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  2.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-006 
       Mackay model           :  8.61E-006 
       Octanol/air (Koa) model:  2.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7058 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.808 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): 6.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 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 = 2.129 (BCF = 134.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.172  hours
    Half-Life from Model Lake :      133.1  hours   (5.546 days)

 Removal In Wastewater Treatment:
    Total removal:              38.67  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    15.25  percent
    Total to Air:               23.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            5.72         1000       
   Water     21.3            208          1000       
   Soil      76.4            416          1000       
   Sediment  0.889           1.87e+003    0          
     Persistence Time: 249 hr




                    

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