ChemSpider 2D Image | Ethyl levulinate | C7H12O3

Ethyl levulinate

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID13853514

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Featured data source



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

208-728-2 [EINECS]
4-Oxopentanoate d'éthyle [French] [ACD/IUPAC Name]
4-oxovaleric acid ethyl ester
539-88-8 [RN]
Ethyl 4-oxopentanoate [ACD/IUPAC Name]
Ethyl levulinate
Ethyl-4-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 4-oxo-, ethyl ester [ACD/Index Name]
[539-88-8]
4-03-00-01562 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7BU24CSS2G [DBID]
122629_ALDRICH [DBID]
61395_FLUKA [DBID]
AI3-00677 [DBID]
BRN 0507641 [DBID]
ELA [DBID]
FEMA No. 2442 [DBID]
MFCD00009209 [DBID]
NSC 24876 [DBID]
NSC24876 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1020 (estimated with error: 89) NIST Spectra mainlib_4138, replib_235229
    • Retention Index (Normal Alkane):

      1029 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 539888; 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
      1023 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 539888; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 37(3), 1989, 814-819.) NIST Spectra nist ri
      1024 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 539888; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 37(3), 1989, 814-819.) NIST Spectra nist ri
      1020 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 539888; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1070 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 220 C; CAS no: 539888; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 28, 1988, 141-148.) NIST Spectra nist ri
      1607 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 539888; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 539888; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1602 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 150 0C ^ 8 0C/min -> 230 0C (15 min); CAS no: 539888; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 33(10), 2007, 143-147.) NIST Spectra nist ri
      1567 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 539888; 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
      1601 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 45C(5min)=> 20C/min => 100C(1min)=> 3C/min => 190C(40min); CAS no: 539888; Active phase: Nukol; Carrier gas: N2; Data type: Normal alkane RI; Authors: Lopez, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 782, 2001, 62-72.) NIST Spectra nist ri
      1600 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 60 min; Start time: 30 min; CAS no: 539888; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Teranishi, R.; Mon, T.R., Insect attractants: volatiles of hydrolizyed protein insect baits, J. Agric. Food Chem., 31, 1983, 689-692.) NIST Spectra nist ri
    • Retention Index (Linear):

      1607 (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: 220 C; End time: 10 min; Start time: 5 min; CAS no: 539888; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1610 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 190 C; CAS no: 539888; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shu, C.-K.; Lawrence, B.M., Formation of 4-alkoxy-.gamma.-valerolactones from levulinic acid and alcohols during storage at room temperature, J. Agric. Food Chem., 43, 1995, 782-784.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 205.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 41.00
Polar Surface Area: 43 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 144.7±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.27  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  205.8 deg C
    VP  (exp database):  2.08E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.566e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8938
   Biowin6 (MITI Non-Linear Model):   0.9512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5349
 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):  27.7 Pa (0.208 mm Hg)
  Log Koa (Koawin est  ): 5.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  5.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-006 
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  4.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7545 E-12 cm3/molecule-sec
      Half-Life =     2.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.391E+004  hours   (996.4 days)
    Half-Life from Model Lake :  2.61E+005  hours   (1.087E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.61            68.4         1000       
   Water     39              360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 542 hr




                    

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