ChemSpider 2D Image | Pentyl formate | C6H12O2

Pentyl formate

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID12012

More details:






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

Pentyl formate [ACD/IUPAC Name]
211-340-6 [EINECS]
638-49-3 [RN]
Amyl formate
Formiate de pentyle [French] [ACD/IUPAC Name]
Formic acid, pentyl ester [ACD/Index Name]
P46O2510D8
Pentylformiat [German] [ACD/IUPAC Name]
3-Pentanol formate
Amyl methanoate
More...

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

AI3-24242 [DBID]
BRN 1743363 [DBID]
FEMA 2068 [DBID]
FEMA No. 2068 [DBID]
NSC 72023 [DBID]
NSC72023 [DBID]
TL8004508 [DBID]
W206806_ALDRICH [DBID]
ZINC01697401 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a fruit-like odour Food and Agriculture Organization of the United Nations Pentyl formate
    • Safety:

      10 Alfa Aesar B20566
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20566
  • Gas Chromatography
    • Retention Index (Kovats):

      882 (estimated with error: 89) NIST Spectra mainlib_229631, replib_75767
      810 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 638493; 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: 638493; 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
      812 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 638493; 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
      784 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 638493; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      787 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 638493; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 638493; Active phase: Apiezon L; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      797 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 638493; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      765 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 638493; Active phase: Squalane; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Mira, J.M.; Sanchez, L.G., Polarity of the Gas Chromatographic Stationary Phases and Retention Indices of Aliphatic Esters, Ketones and Alcohols, Anal. Chim. Acta., 50, 1970, 315-321.) NIST Spectra nist ri
      781 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 638493; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      810 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 638493; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 638493; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 638493; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X.; Feng, C., Correlativity research between topological dyeing index and gas chromatography retention index of fatty esters, J. Petrochem. Univ. (Chinese), 21(1), 2008, 16-20., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 638493; 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
      772 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 638493; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      795 (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: 638493; 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
      797 (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: 638493; 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
      1187 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; End time: 21 min; Start time: 4 min; CAS no: 638493; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Hwan, C.-H.; Chou, C.-C., Volatile components of the Chinese fermented soya bean curd as affected by the addition of ethanol in ageing solution, J. Sci. Food Agric., 79, 1999, 243-248.) NIST Spectra nist ri
    • Retention Index (Linear):

      827 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 638493; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242.) NIST Spectra nist ri
      825 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 638493; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) NIST Spectra nist ri
      826 (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: 50 C; End T: 250 C; CAS no: 638493; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) 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: 132.4±3.0 °C at 760 mmHg
Vapour Pressure: 8.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 31.9±4.4 °C
Index of Refraction: 1.399
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.65
ACD/KOC (pH 5.5): 334.95
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.65
ACD/KOC (pH 7.4): 334.95
Polar Surface Area: 26 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 131.3±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -73.5 deg C
    BP  (exp database):  130.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3066
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2634.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   7.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.900E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3810  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9084
   Biowin6 (MITI Non-Linear Model):   0.9663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7146
 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):  1.21E+003 Pa (9.1 mm Hg)
  Log Koa (Koawin est  ): 3.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-009 
       Octanol/air (Koa) model:  4.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-008 
       Mackay model           :  1.98E-007 
       Octanol/air (Koa) model:  3.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9803 E-12 cm3/molecule-sec
      Half-Life =     1.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.88
      Log Koc:  1.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.258E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.304  hours  
  Kb Half-Life at pH 7:       6.376  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.678 (BCF = 4.769)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.916  hours
    Half-Life from Model Lake :      111.3  hours   (4.636 days)

 Removal In Wastewater Treatment:
    Total removal:              26.30  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               24.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.4            42.9         1000       
   Water     39.6            208          1000       
   Soil      42.8            416          1000       
   Sediment  0.105           1.87e+003    0          
     Persistence Time: 143 hr




                    

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