ChemSpider 2D Image | Ethyl 3-methylpentanoate | C8H16O2

Ethyl 3-methylpentanoate

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID487029

More details:






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

227-524-4 [EINECS]
3-Méthylpentanoate d'éthyle [French] [ACD/IUPAC Name]
5870-68-8 [RN]
ETHYL 3-METHYL PENTANOATE
Ethyl 3-methylpentanoate [ACD/IUPAC Name]
Ethyl β-methylvalerate
Ethyl-3-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 3-methyl-, ethyl ester [ACD/Index Name]
Valeric acid, 3-methyl-, ethyl ester
(3S)-3-methylpentanoic acid ethyl ester
More...

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

0D51CRF76E [DBID]
UNII:0D51CRF76E [DBID]
FEMA No. 3679 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar A18868
      3 Alfa Aesar A18868
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A18868
      H226 Alfa Aesar A18868
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A18868
      Warning Alfa Aesar A18868
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 47) NIST Spectra mainlib_4071
      1181 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (8 min) ^ 4 K/min -> 110 0C ^ 16 K/min -> 200 0C; CAS no: 5870688; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Kovats RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.A.P.; Janzantti, N.S.; Alves, G.L., Compostos volateis do sabor de pseudofrutos de cajueiro anao precoce (Anacardium occidentale L.) CCP-76, Boletim de Pesquisa e Desenvolvimento 4, Empresa Brasileira de Pesquisa Agropecuaria, Fortaleza, Brazil, 2001, 29.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1004 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 275 C; End time: 0.5 min; Start time: 0.5 min; CAS no: 5870688; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 1147, 2007, 224-240.) NIST Spectra nist ri
      1185 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 100 0C ^ 6 0C/min -> 220 0C (40 min); CAS no: 5870688; Active phase: DB-Wax; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 57(16), 2009, 7490-7498.) NIST Spectra nist ri
      1181 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(8min) => 4C/min =>110C =>16C/min =>200C; CAS no: 5870688; Active phase: PEG-20M; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L., Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique, J. Sci. Food Agric., 83, 2003, 1455-1462.) NIST Spectra nist ri
      1168 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 5870688; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
      1164 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; Start time: 4 min; CAS no: 5870688; Active phase: CP-WAX 57CB; Carrier gas: He; Phase thickness: 1.3 um; Data type: Normal alkane RI; Authors: Maciel, M.I.; Hansen, T.J.; Aldinger, S.B.; Labows, J.N., Flavor chemistry of cashew apple juice, J. Agric. Food Chem., 34(5), 1986, 923-927.) NIST Spectra nist ri
    • Retention Index (Linear):

      940.3 (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: 325 C; CAS no: 5870688; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; Start time: 6 min; CAS no: 5870688; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Data type: Linear RI; Authors: Campo, E.; Ferreira, V.; Lopez, R.; Escudero, A.; Cacho, J., Identification of three novel compounds in wine by means of a laboratory-constructed multidimensional gas chromatographic system, J. Chromatogr. A, 1122, 2006, 202-208.) NIST Spectra nist ri
      1184 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 5 min; CAS no: 5870688; Active phase: AT-Wax; Carrier gas: H2; Data type: Linear RI; Authors: Campo, E.; Ferreira, V.; Lopez, R.; Escudero, A.; Cacho, J., Identification of three novel compounds in wine by means of a laboratory-constructed multidimensional gas chromatographic system, J. Chromatogr. A, 1122, 2006, 202-208.) 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: 156.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 46.7±8.3 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.51
ACD/KOC (pH 5.5): 492.37
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.51
ACD/KOC (pH 7.4): 492.37
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 164.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  356.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   7.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7256
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6813
 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):  351 Pa (2.63 mm Hg)
  Log Koa (Koawin est  ): 4.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-009 
       Octanol/air (Koa) model:  4.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-007 
       Mackay model           :  6.84E-007 
       Octanol/air (Koa) model:  3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4362 E-12 cm3/molecule-sec
      Half-Life =     1.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.27
      Log Koc:  1.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.421 (BCF = 26.39)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.155  hours
    Half-Life from Model Lake :      124.2  hours   (5.175 days)

 Removal In Wastewater Treatment:
    Total removal:              27.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.39  percent
    Total to Air:               23.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.8             39.9         1000       
   Water     23              360          1000       
   Soil      70              720          1000       
   Sediment  0.248           3.24e+003    0          
     Persistence Time: 312 hr




                    

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