ChemSpider 2D Image | MFCD11975417 | C8H16O3

MFCD11975417

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID100444

More details:






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

10348-47-7 [RN]
233-760-9 [EINECS]
2-Hydroxy-4-méthylpentanoate d'éthyle [French] [ACD/IUPAC Name]
60856-83-9 [RN]
Ethyl 2-hydroxy-4-methylpentanoate [ACD/IUPAC Name]
ethyl 2-hydroxy-4-methylvalerate
ETHYL 2-HYDROXY-4-METHYLVALERATE, (2R)-
ETHYL 2-HYDROXY-4-METHYLVALERATE, (2S)-
Ethyl-2-hydroxy-4-methylpentanoat [German] [ACD/IUPAC Name]
MFCD11975417
More...

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

3M5TB4Z168 [DBID]
UNII:3M5TB4Z168 [DBID]
LZU52L66UC [DBID]
Y39C7U1A75 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1082 (estimated with error: 89) NIST Spectra mainlib_65090
      1547 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (8 min) ^ 4 K/min -> 110 0C ^ 16 K/min -> 200 0C; CAS no: 10348477; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Kovats RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.A.P.; Janzantti, N.S.; Alves, G.L., Compostos volateis do sabor de pseudofrutos de cajueiro anao precoce (Anacardium occidentale L.) CCP-76, Boletim de Pesquisa e Desenvolvimento 4, Empresa Brasileira de Pesquisa Agropecuaria, Fortaleza, Brazil, 2001, 29.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1043 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10348477; 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
      1060 (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: 10348477; 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
      1078 (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: 10348477; 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., 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: 3 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 10348477; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M., Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles, J. Agric. Food Chem., 48, 2000, 1167-1174.) NIST Spectra nist ri
      1547 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(8min) => 4C/min =>110C =>16C/min =>200C; CAS no: 10348477; Active phase: PEG-20M; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L., Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique, J. Sci. Food Agric., 83, 2003, 1455-1462.) NIST Spectra nist ri
      1562 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 10348477; Active phase: Supelcowax-10; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L., GC/MS characterization of the volatiles isolated from the wines obtained from the indigenous cultivar Feteasca Regala, Analusis, 26, 1998, 93-97.) NIST Spectra nist ri
    • Retention Index (Linear):

      1060 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 10348477; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Campo, E.; Cacho, J.; Ferreira, V., Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate, J. Chromatogr. A, 1137, 2006, 223-230.) NIST Spectra nist ri
      1545 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>20C/min =>80C =>4C/min =>100C =>6C/min =>200C; CAS no: 10348477; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Campo, E.; Cacho, J.; Ferreira, V., Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate, J. Chromatogr. A, 1137, 2006, 223-230.) NIST Spectra nist ri
      1515 (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: 10348477; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 197.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.5±6.0 kJ/mol
Flash Point: 74.0±6.9 °C
Index of Refraction: 1.435
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.60
ACD/KOC (pH 5.5): 134.36
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 134.36
Polar Surface Area: 47 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 162.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0298  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.019e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7391
   Biowin6 (MITI Non-Linear Model):   0.8878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6223
 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):  3.61 Pa (0.0271 mm Hg)
  Log Koa (Koawin est  ): 3.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-007 
       Octanol/air (Koa) model:  8.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-005 
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  7.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5245 E-12 cm3/molecule-sec
      Half-Life =     1.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.237 (BCF = 1.726)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.85  hours
    Half-Life from Model Lake :      191.8  hours   (7.99 days)

 Removal In Wastewater Treatment:
    Total removal:               7.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                5.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.58            30.1         1000       
   Water     43              360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 255 hr




                    

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