ChemSpider 2D Image | 9-Decenoic acid | C10H18O2

9-Decenoic acid

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID55635

More details:






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

14436-32-9 [RN]
238-410-9 [EINECS]
9-Decenoic acid [ACD/Index Name] [ACD/IUPAC Name]
9-Decensäure [German] [ACD/IUPAC Name]
Acide 9-décénoïque [French] [ACD/IUPAC Name]
dec-9-enoic acid
9-DECENOICACID
9-decylenic acid
caproleic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:32381 [DBID]
FEMA No. 3660 [DBID]
LMFA01030033 [DBID]
MFCD00036663 [DBID]
W366005_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a very waxy, somewhat fruity and milky odour Food and Agriculture Organization of the United Nations Dec-9-enoic acid
    • Safety:

      IRRITANT Matrix Scientific 003056
  • Gas Chromatography
    • Retention Index (Kovats):

      1362 (estimated with error: 51) NIST Spectra mainlib_333579, replib_236969
    • Retention Index (Normal Alkane):

      2305 (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: 35 C; End T: 230 C; End time: 15 min; Start time: 5 min; CAS no: 14436329; Active phase: EC-1000; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bendall, J.G., Aroma compounds of fresh milk from New Zealand cows fed different diets, J. Agric. Food Chem., 49, 2001, 4825-4832., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 14436329; Active phase: EC-1000; Data type: Normal alkane RI; Authors: Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., , 9999, 375-378.) NIST Spectra nist ri
      2356 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>4C/min =>160C =>7C/min =>230C (8min); CAS no: 14436329; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli County (China), Eur. Food Res. Technol., , 2007.) NIST Spectra nist ri
      2335 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 14436329; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057.) NIST Spectra nist ri
      2336 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 14436329; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri
    • Retention Index (Linear):

      1389.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 14436329; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2369 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 14436329; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) NIST Spectra nist ri
      2348 (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: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 14436329; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahajan, S.S.; Goddik, L.; Qian, M.C., Aroma Compounds in Sweet Whey Powder, J. Dairy Sci., 87, 2004, 4057-4063.) NIST Spectra nist ri
      2357 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 14436329; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karagul-Yuceer, Y.; Vlahovich, K.N.; Drake, M.A.; Cadwallader, K.R., Characteristic aroma components of rennet casein, J. Agric. Food Chem., 51, 2003, 6797-6801.) 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: 234.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.9±6.0 kJ/mol
Flash Point: 131.6±13.9 °C
Index of Refraction: 1.454
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 33.73
ACD/KOC (pH 5.5): 256.37
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.11
Polar Surface Area: 37 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 183.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0025  (Modified Grain method)
    Subcooled liquid VP: 0.00637 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  74.1
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-006  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.558E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -3.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.7746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7513
   Biowin6 (MITI Non-Linear Model):   0.8626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9842
 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):  0.849 Pa (0.00637 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-006 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8957 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.576 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): 0.000205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.16
      Log Koc:  1.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        521  hours   (21.71 days)
    Half-Life from Model Lake :       5793  hours   (241.4 days)

 Removal In Wastewater Treatment:
    Total removal:              24.96  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.61  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.505           5.45         1000       
   Water     23.8            360          1000       
   Soil      73.3            720          1000       
   Sediment  2.34            3.24e+003    0          
     Persistence Time: 476 hr




                    

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