ChemSpider 2D Image | 2(5H)-Furanone | C4H4O2

2(5H)-Furanone

  • Molecular FormulaC4H4O2
  • Average mass84.073 Da
  • Monoisotopic mass84.021126 Da
  • ChemSpider ID9917

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

2(5H)-Furanon [German] [ACD/IUPAC Name]
2(5H)-Furanone [ACD/Index Name] [ACD/IUPAC Name]
2(5H)-Furanone [French] [ACD/Index Name] [ACD/IUPAC Name]
2[5H]-furanone
207-839-3 [EINECS]
2-Buten-1,4-olide
2-Butenoic acid γ-lactone
2-Butenoic acid, 4-hydroxy-, γ-lactone
2-Butenoic acid-γ-lactone
4-Hydroxy-2-butenoic acid γ-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

28005_FLUKA [DBID]
283754_ALDRICH [DBID]
BRN 0383585 [DBID]
CCRIS 5722 [DBID]
NSC 197009 [DBID]
NSC197009 [DBID]
NSC51296 [DBID]
ZINC01682476 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L13142
      36/38 Alfa Aesar L13142
      H315-H319 Alfa Aesar L13142
      IRRITANT Matrix Scientific 070417
      Irritant SynQuest 2H25-1-15
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L13142
      Warning Alfa Aesar L13142
      WARNING: Irritates skin and eyes Alfa Aesar L13142
  • Gas Chromatography
    • Retention Index (Kovats):

      807 (estimated with error: 47) NIST Spectra mainlib_107565, replib_151872
    • Retention Index (Normal Alkane):

      876 (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: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 497234; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647.) NIST Spectra nist ri
      871 (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: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 497234; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Volatile compounds generated in serine-monosaccharide model systems, J. Agric. Food Chem., 46(4), 1998, 1518-1522.) NIST Spectra nist ri
      863 (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: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 497234; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      862.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 497234; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      918 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 497234; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1787 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 70 min; Start time: 5 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri
      1758 (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: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 497234; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      1702 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 90 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fujioka, K.; Shibamoto, T., Quantitation of volatiles and nonvolatile acids in an extract from coffee beverages: correlation with antioxidant activity, J. Agric. Food Chem., 54, 2006, 6054-6058.) NIST Spectra nist ri
      1752.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1723.8 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri
      1746 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1765.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 6 ft; Column type: Packed; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; CAS no: 497234; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Normal alkane RI; Authors: Fiddler, W.; Doerr, R.C.; Wasserman, A.E., Composition of an ether-soluble fraction of a liquid smoke solution, J. Agric. Food Chem., 18(2), 1970, 310-312.) NIST Spectra nist ri
    • Retention Index (Linear):

      1767 (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: 200 C; End time: 10 min; Start time: 1 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri
      1745 (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: 250 C; End time: 15 min; Start time: 5 min; CAS no: 497234; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      1712 (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: 200 C; End time: 2 min; Start time: 5 min; CAS no: 497234; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pena, R.M.; Barciela, J.; Herrero, C.; Garcia-Martin, S., Optimization of solid-phase microextraction methods for GC-MS determination of terpenes in wine, J. Sci. Food Agric., 85, 2005, 1227-1234.) NIST Spectra nist ri
      1732 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 497234; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri
      1742 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 497234; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      1743 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 497234; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 203.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction: 1.481
Molar Refractivity: 19.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.76
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.76
Polar Surface Area: 26 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 69.6±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) =  -0.52
    Log Kow (Exper. database match) =  -0.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.981  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  4.5 deg C
    BP  (exp database):  86.5 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.178e+005
       log Kow used: -0.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-005  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.598E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (exp database)
  Log Kaw used:  -2.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8817
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8379
   Biowin6 (MITI Non-Linear Model):   0.9447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7409
 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):  119 Pa (0.891 mm Hg)
  Log Koa (Koawin est  ): 2.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-008 
       Octanol/air (Koa) model:  3.13E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.12E-007 
       Mackay model           :  2.02E-006 
       Octanol/air (Koa) model:  2.51E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2364 E-12 cm3/molecule-sec
      Half-Life =     0.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.134
      Log Koc:  0.853 

 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: -0.60 (expkow database)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.05  hours   (2.336 days)
    Half-Life from Model Lake :      688.4  hours   (28.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            20.6         1000       
   Water     47.8            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 326 hr




                    

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