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Search term: InChI=1S/C5H10O2/c1-2-3-5(7)4-6/h6H,2-4H2,1H3 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 1-Hydroxy-2-pentanone | C5H10O2

1-Hydroxy-2-pentanone

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID455465

More details:






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

1-Hydroxy-2-pentanon [German] [ACD/IUPAC Name]
1-Hydroxy-2-pentanone [ACD/IUPAC Name]
1-Hydroxy-2-pentanone [French] [ACD/IUPAC Name]
2-Pentanone, 1-hydroxy- [ACD/Index Name]
1-hydroxypentan-2-one
64502-89-2 [RN]
MFCD16168295

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

  • Gas Chromatography
    • Retention Index (Kovats):

      897 (estimated with error: 89) NIST Spectra mainlib_90639
    • Retention Index (Normal Alkane):

      695 (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; End time: 40 min; Start time: 2 min; CAS no: 64502892; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lu, G.; Yu, T.-H.; Ho, C.-T., Generation of flavor compounds by the reaction of 2-deoxyglucose with selected amino acids, J. Agric. Food Chem., 45, 1997, 233-236.) NIST Spectra nist ri
      1469 (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: 64502892; 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: 64502892; 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
    • Retention Index (Linear):

      1445 (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: 50 C; End T: 230 C; End time: 30 min; CAS no: 64502892; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B., Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys, J. Agric. Food Chem., 50, 2002, 7616-7621.) NIST Spectra nist ri
      1439 (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: 230 C; End time: 30 min; Start time: 4 min; CAS no: 64502892; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 152.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 55.9±11.0 °C
Index of Refraction: 1.421
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.12
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.12
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 105.7±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.251  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.516e+005
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8645
   Biowin2 (Non-Linear Model)     :   0.9023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8076  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8358
   Biowin6 (MITI Non-Linear Model):   0.9384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5754
 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):  29.9 Pa (0.224 mm Hg)
  Log Koa (Koawin est  ): 3.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-006 
       Mackay model           :  8.04E-006 
       Octanol/air (Koa) model:  5.6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2632 E-12 cm3/molecule-sec
      Half-Life =     1.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.54  hours   (1.856 days)
    Half-Life from Model Lake :      570.6  hours   (23.78 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.1             35.4         1000       
   Water     46.7            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 328 hr




                    

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