Ethyl acetoacetate C6H10O3 structure

Flashcard maker : Lily Taylor

C6H10O3 structure
Molecular Formula C6H10O3
Average mass 130.142 Da
Density 1.0±0.1 g/cm3
Boiling Point 180.6±8.0 °C at 760 mmHg
Flash Point 67.0±18.5 °C
Molar Refractivity 31.7±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 128.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -43 °C Alfa Aesar
      -43 °C Oxford University Chemical Safety Data (No longer updated) More details
      -45 °C Jean-Claude Bradley Open Melting Point Dataset 26588
      -43 °C Jean-Claude Bradley Open Melting Point Dataset 13675, 15793, 7155
      -43 °C Alfa Aesar A12544
      -45 °C FooDB FDB003239, FDB003241
    • Experimental Boiling Point:

      180-181 °C Alfa Aesar
      181 °C Food and Agriculture Organization of the United Nations Ethyl 3-oxobutyrate
      181 °C Oxford University Chemical Safety Data (No longer updated) More details
      180-181 °C Alfa Aesar A12544
      181 °C Oakwood 044857
      1 °C / 28.5 mmHg (88.4601 °C / 760 mmHg)
      FooDB FDB003239, FDB003241
    • Experimental LogP:

      0.716 Vitas-M STL163546
    • Experimental Flash Point:

      84 °C Alfa Aesar
      84 °C Oxford University Chemical Safety Data (No longer updated) More details
      84 °C Alfa Aesar
      84 °F (28.8889 °C)
      Alfa Aesar A12544
      73 °C Oakwood 044857
    • Experimental Gravity:

      20 g/mL Merck Millipore 1811
      20 g/l Merck Millipore 1811, 809622
      1.025 g/mL Alfa Aesar A12544
      1.025 g/mL Oakwood 044857
      1.03 g/mL Fluorochem
      1.03 g/l Fluorochem 044857
    • Experimental Refraction Index:

      1.419 Alfa Aesar A12544
      1.418-1.421 Food and Agriculture Organization of the United Nations Ethyl 3-oxobutyrate
      20 FooDB FDB003239, FDB003241
  • Miscellaneous
    • Appearance:

      clear, colourless to yellow mobile liquid; fruity taste; fruity, sweet, and rum-like odour Food and Agriculture Organization of the United Nations Ethyl 3-oxobutyrate
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, bases, oxidizing agents, reducing agents, alkali metals. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3980 mg kg-1, ORL-MUS LD50 5105 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-60 Alfa Aesar A12544
      36 Alfa Aesar A12544
      H319 Alfa Aesar A12544
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A12544
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12544
      WARNING: Irritates skin and eyes Alfa Aesar A12544
  • Gas Chromatography
    • Retention Index (Kovats):

      921 (estimated with error: 89) NIST Spectra mainlib_227788, replib_60986, replib_118512, replib_210722
      903 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 141979; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      910 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 141979; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      1496 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 141979; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      907 (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: 250 C; End time: 30 min; CAS no: 141979; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141979; 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
      910 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 141979; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      944.4 (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: 141979; 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
      943 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 141979; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 141979; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 141979; 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
    • Retention Index (Linear):

      954 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 141979; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      944 (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: 141979; 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
      1466 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 141979; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) 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: 180.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 67.0±18.5 °C
Index of Refraction: 1.408
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.59
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 38.57
Polar Surface Area: 43 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 128.2±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) = -0.20
 Log Kow (Exper. database match) = 0.25
 Exper. Ref: Catz,P & Friend,DR (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.929 (Mean VP of Antoine & Grain methods)
 MP (exp database): -45 deg C
 BP (exp database): 180.8 deg C
 VP (exp database): 7.80E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.617e+004
 log Kow used: 0.25 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.1e+005 mg/L (17 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9032e+005 mg/L
 Wat Sol (Exper. database match) = 110000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.20E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.832E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.25 (exp database)
 Log Kaw used: -4.309 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.559
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8666
 Biowin2 (Non-Linear Model) : 0.9917
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0293 (weeks )
 Biowin4 (Primary Survey Model) : 3.8667 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8861
 Biowin6 (MITI Non-Linear Model): 0.9501
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5089
 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): 104 Pa (0.78 mm Hg)
 Log Koa (Koawin est ): 4.559
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.88E-008 
 Octanol/air (Koa) model: 8.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.04E-006 
 Mackay model : 2.31E-006 
 Octanol/air (Koa) model: 7.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9808 E-12 cm3/molecule-sec
 Half-Life = 5.400 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.797 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.67E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.91
 Log Koc: 0.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec
 Kb Half-Life at pH 8: 14.890 days 
 Kb Half-Life at pH 7: 148.896 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.25 (expkow database)

 Volatilization from Water:
 Henry LC: 1.2E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 557.8 hours (23.24 days)
 Half-Life from Model Lake : 6180 hours (257.5 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.26 130 1000 
 Water 44.1 360 1000 
 Soil 50.5 720 1000 
 Sediment 0.0821 3.24e+003 0 
 Persistence Time: 387 hr




 

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