ChemSpider 2D Image | 2217 | C9H18O2

2217

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID55084

More details:






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

209-728-5 [EINECS]
2217
591-68-4 [RN]
butyl pentanoate
Butyl valerate [ACD/IUPAC Name]
Butylvalerat [German] [ACD/IUPAC Name]
MFCD00015258 [MDL number]
Pentanoic acid, butyl ester [ACD/Index Name]
Valérate de butyle [French] [ACD/IUPAC Name]
Valeric acid, butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F93Z6CCM06 [DBID]
AI3-30051 [DBID]
FEMA No. 2217 [DBID]
UNII:F93Z6CCM06 [DBID]
UNII-F93Z6CCM06 [DBID]
W221708_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1083 (estimated with error: 47) NIST Spectra mainlib_281752, replib_5512, replib_160097
      1076 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 591684; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 281, 1983, 299-303.) NIST Spectra nist ri
      1085 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 591684; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52.) NIST Spectra nist ri
      1063 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 591684; Active phase: SE-30; Substrate: Celaton (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 101, 1974, 103-123., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 591684; Active phase: SE-30; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 158, 1978, 43-56.) NIST Spectra nist ri
      1075 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 591684; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
      1074 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 591684; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 43, 1969, 33-42.) NIST Spectra nist ri
      1310 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 591684; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1063 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 591684; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 591684; Active phase: SE-30; Data type: Normal alkane RI; Authors: Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 72, 2007, 1307-1315.) NIST Spectra nist ri
      1073.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 591684; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1296 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 591684; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri
      1306 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 591684; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1314 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 15 min; CAS no: 591684; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ha, J.K.; Lindsay, R.C., Mass spectra of butyl esters of volatile branched-chain and other fatty acids occurring in milkfat and meat lipids, J. Food Comp. Anal., 2, 1989, 118-131.) NIST Spectra nist ri
    • Retention Index (Linear):

      1078 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 591684; Active phase: SE-30; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1063 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 591684; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1098 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.6 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 10 C; End T: 200 C; CAS no: 591684; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: de Pooter, H.L.; Montens, J.P.; Willaert, G.A.; Dirinck, P.J.; Schamp, N.M., Treatment of golden delicious apples with aldehydes and carboxylic acids: effect on the headspace composition, J. Agric. Food Chem., 31, 1983, 813-818.) NIST Spectra nist ri
      1336 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 591684; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 188.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 64.7±8.3 °C
Index of Refraction: 1.418
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.67
ACD/KOC (pH 5.5): 1043.42
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.67
ACD/KOC (pH 7.4): 1043.42
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 180.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -68.7 deg C
    BP  (exp database):  187 deg C
    VP  (exp database):  2.00E+00 mm Hg at 43 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.9
       log Kow used: 3.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.42 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   8.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0633
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5864  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3865  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8824
   Biowin6 (MITI Non-Linear Model):   0.9534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3693
 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):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 4.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  1.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  1.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6525 E-12 cm3/molecule-sec
      Half-Life =     1.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.81)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.113  hours
    Half-Life from Model Lake :      128.5  hours   (5.355 days)

 Removal In Wastewater Treatment:
    Total removal:              33.28  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.15  percent
    Total to Air:               25.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.1             33.6         1000       
   Water     21.4            208          1000       
   Soil      72              416          1000       
   Sediment  0.465           1.87e+003    0          
     Persistence Time: 250 hr




                    

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