ChemSpider 2D Image | Ethylcyclopentenolone | C7H10O2

Ethylcyclopentenolone

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID56496

More details:

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

21835-01-8 [RN]
244-606-5 [EINECS]
2-Cyclopenten-1-one, 3-ethyl-2-hydroxy- [ACD/Index Name]
3-Ethyl-1,2-cyclopentanedione
3-Ethyl-2-hydroxy-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3-Ethyl-2-hydroxy-2-cyclopenten-1-one
3-Éthyl-2-hydroxy-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3-Ethyl-2-hydroxycyclopent-2-en-1-one [ACD/IUPAC Name]
3-Ethylcyclopentan-1,2-dione [ACD/IUPAC Name]
970433 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XH8EA788C9 [DBID]
301744_ALDRICH [DBID]
3152 [DBID]
FEMA No. 3152 [DBID]
UNII:XH8EA788C9 [DBID]
UNII-XH8EA788C9 [DBID]
W315206_ALDRICH [DBID]
W315214_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1072 (estimated with error: 89) NIST Spectra mainlib_108425, replib_109546

    • Retention Index (Normal Alkane):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 21835018; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Nishimura, O.; Mihara, S., Investigation of 2-hydroxy-2-cyclopenten-1-ones in roasted coffee, J. Agric. Food Chem., 38, 1990, 1038-1041.) NIST Spectra nist ri
      1073.6 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 240 C; CAS no: 21835018; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1121.2 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 240 C; CAS no: 21835018; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1926 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 21835018; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 21835018; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      1924 (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: 21835018; 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
      1894 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 21835018; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 21835018; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1910 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 60 0C (5 min) ^ 8 0C/min -> 250 0C (3 min); CAS no: 21835018; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1845 (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: 21835018; 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
      1892 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 21835018; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1893 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 21835018; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri

    • Retention Index (Linear):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 21835018; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Mihara, S.; Nishimura, O., Retention indices of 2-hydroxy-2-cyclopenten-1-ones, J. Hi. Res. Chromatogr., 12, 1989, 763-764.) NIST Spectra nist ri
      1140 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C =>5C/min =>85C(1min) =>3C/min =>165C=> 10C/min => 280C(3min); CAS no: 21835018; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 55, 2007, 4518-4525.) NIST Spectra nist ri
      1891 (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: 21835018; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 258.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.6±6.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 65.10
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 64.02
Polar Surface Area: 37 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 109.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00181 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2878
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.483 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.941E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -2.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8530
   Biowin2 (Non-Linear Model)     :   0.8678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7050
   Biowin6 (MITI Non-Linear Model):   0.8380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2833
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 4.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  7.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  6.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1240 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312
      Log Koc:  0.118 

 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 = 0.670 (BCF = 4.676)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.29  hours
    Half-Life from Model Lake :        261  hours   (10.87 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                2.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           1.49         1000       
   Water     34.9            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0999          3.24e+003    0          
     Persistence Time: 341 hr

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