Ethyl levulinate C7H12O3 structure

Flashcard maker : Jaxon Craft

C7H12O3 structure
Molecular FormulaC7H12O3
Average mass144.168 Da
Density1.0±0.1 g/cm3
Boiling Point205.5±0.0 °C at 760 mmHg
Flash Point90.6±0.0 °C
Molar Refractivity36.3±0.3 cm3
Polarizability14.4±0.5 10-24cm3
Surface Tension30.7±3.0 dyne/cm
Molar Volume144.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <25 °C FooDB FDB020166
    • Experimental Boiling Point:

      203-205 °C Alfa Aesar
      93-94 °C / 18 mm Hg (222.2162-223.5366 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations Ethyl 4-oxovalerate
      203-205 °C Alfa Aesar A15001
      93-94 °C / 18 mm (222.2162-223.5366 °C / 760 mmHg)
      Oakwood 094793
      93-94 °C / 18 mm (222.2162-223.5366 °C / 760 mmHg)
      LabNetwork LN00225545
      0.1 °C / 38 mmHg (79.8248 °C / 760 mmHg)
      FooDB FDB020166
    • Experimental LogP:

      0.4 Vitas-M STL141073
    • Experimental Flash Point:

      94 °C Alfa Aesar
      94 °C Alfa Aesar
      94 °F (34.4444 °C)
      Alfa Aesar A15001
      94 °C Oakwood 094793
      195 °C LabNetwork LN00225545
    • Experimental Gravity:

      20 g/mL Merck Millipore 1875
      20 g/l Merck Millipore 1875, 800397
      1.014 g/mL Alfa Aesar A15001
      1.016 g/mL Oakwood 094793
      1.016 g/mL Fluorochem
      1.016 g/l Fluorochem 094793
    • Experimental Refraction Index:

      1.422 Alfa Aesar A15001
      1.42-1.425 Food and Agriculture Organization of the United Nations Ethyl 4-oxovalerate
      20 FooDB FDB020166
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with apple odour Food and Agriculture Organization of the United Nations Ethyl 4-oxovalerate
    • Safety:

      Irritant SynQuest 2129-1-17
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15001
  • 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):  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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