ChemSpider 2D Image | 2944 | C4H8O2

2944

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID11755

More details:






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

210-901-2 [EINECS]
2944
625-55-8 [RN]
Formiate de propan-2-yle [French]
Formiate d'isopropyle [French] [ACD/IUPAC Name]
Formic acid 1-methylethyl ester
Formic acid, 1-methylethyl ester [ACD/Index Name]
iso-Propyl formate
Isopropyl formate [ACD/IUPAC Name]
Isopropyl methanoate
More...

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

H1L164W42G [DBID]
476455_ALDRICH [DBID]
AI3-15407 [DBID]
BRN 1735844 [DBID]
FEMA No. 2944 [DBID]
HSDB 6401 [DBID]
NCI-C60106 [DBID]
UNII:H1L164W42G [DBID]
UNII-H1L164W42G [DBID]
ZINC02031649 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a fruity, ether-like odour Food and Agriculture Organization of the United Nations Isopropyl formate
    • Safety:

      11-36/37-67 Alfa Aesar A17222
      3 Alfa Aesar A17222
      9-16-24-33 Alfa Aesar A17222
      Danger Alfa Aesar A17222
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar A17222
      H225-H319-H335-H336 Alfa Aesar A17222
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A17222
  • Gas Chromatography
    • Retention Index (Kovats):

      619 (estimated with error: 89) NIST Spectra mainlib_229498, replib_150341, replib_674, replib_285520
      552 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 625558; 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: 625558; 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
      528 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 625558; 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
      518 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 625558; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J., Prediction of gas chromatographic retention indices on binary mixed stationary phases, An. Quim., 83, 1987, 56-58.) NIST Spectra nist ri
      527 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 625558; 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
      529 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 625558; 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
      532 (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: 625558; 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: 70 C; CAS no: 625558; 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
      516 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 625558; 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
      525 (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: 625558; 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):

      552 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625558; 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.) NIST Spectra nist ri
      573 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625558; 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
      559 (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: 625558; 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.) NIST Spectra nist ri
      567 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625558; 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
      571.3 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 625558; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri
      838 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 625558; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 625558; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      840 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 625558; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731.) NIST Spectra nist ri
      883 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 625558; Active phase: Carbowax 20M; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 70.8±9.0 °C at 760 mmHg
Vapour Pressure: 127.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: -16.8±5.7 °C
Index of Refraction: 1.373
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 53.34
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.34
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 98.6±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  142  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  68.2 deg C
    VP  (exp database):  1.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.967e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.07e+004 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39711 mg/L
    Wat Sol (Exper. database match) =  20700.00
       Exper. Ref:  WAKITA,K ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   6.43E-004  atm-m3/mole
   Exper Database: 7.75E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.549E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -1.499  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7439
   Biowin6 (MITI Non-Linear Model):   0.9143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6829
 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):  1.84E+004 Pa (138 mm Hg)
  Log Koa (Koawin est  ): 2.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-010 
       Octanol/air (Koa) model:  4.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-009 
       Mackay model           :  1.3E-008 
       Octanol/air (Koa) model:  3.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4386 E-12 cm3/molecule-sec
      Half-Life =     3.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.131
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.278  hours  
  Kb Half-Life at pH 7:       7.199  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000775 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.667  hours
    Half-Life from Model Lake :      96.89  hours   (4.037 days)

 Removal In Wastewater Treatment:
    Total removal:              26.21  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               24.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.8            74.7         1000       
   Water     51.4            360          1000       
   Soil      21.7            720          1000       
   Sediment  0.0987          3.24e+003    0          
     Persistence Time: 145 hr




                    

Click to predict properties on the Chemicalize site






Advertisement