ChemSpider 2D Image | Methyl formate | C2H4O2

Methyl formate

  • Molecular FormulaC2H4O2
  • Average mass60.052 Da
  • Monoisotopic mass60.021130 Da
  • ChemSpider ID7577

More details:






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

107-31-3 [RN]
245-848-4 [EINECS]
Formiate de methyle [French]
Formiate de méthyle [French] [ACD/IUPAC Name]
Formic acid, methyl ester [ACD/Index Name]
Methyl ester of formic acid
Methyl formate [ACD/IUPAC Name]
Methyl methanoate
Methylester kyseliny mravenci [Czech]
Methylformiaat [Dutch]
More...

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

R 611 [DBID]
06547_FLUKA [DBID]
259705_ALDRICH [DBID]
291056_ALDRICH [DBID]
AI3-00408 [DBID]
Caswell No. 570 [DBID]
CCRIS 6062 [DBID]
EPA Pesticide Chemical Code 053701 [DBID]
HSDB 232 [DBID]
M46837_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a pleasant odor. [Note: A gas above 89F.] NIOSH LQ8925000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable. Readily forms explosivemixtures with air. Note low flash point and very wide explosion limits. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RBT LD50 1622 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      12-20/22-36/37 Alfa Aesar A15850
      2-9-16-24-26-33 Alfa Aesar A15850
      3 Alfa Aesar A15850
      9-16-24-26-33 Alfa Aesar A15850
      Danger Alfa Aesar A15850
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar A15850
      H224-H302-H332-H319-H335 Alfa Aesar A15850
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15850
      Safety glasses, good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH LQ8925000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH LQ8925000
    • Symptoms:

      Irritation eyes, nose; chest tightness, dyspnea (breathing difficulty); visual disturbance; central nervous system depression; in animals: pulmonary edema; narcosis NIOSH LQ8925000
    • Target Organs:

      Eyes, respiratory system, central nervous system NIOSH LQ8925000
    • Incompatibility:

      Strong oxidizers [Note: Reacts slowly with water to form methanol & formic acid.] NIOSH LQ8925000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH LQ8925000
    • Exposure Limits:

      NIOSH REL : TWA 100 ppm (250 mg/m 3 ) ST 150 ppm (375 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (250 mg/m 3 ) NIOSH LQ8925000
  • Gas Chromatography
    • Retention Index (Kovats):

      484 (estimated with error: 89) NIST Spectra mainlib_228212, replib_18999, replib_118842
      386 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 107313; 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: 107313; 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
      380 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 107313; 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
      376 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 50 C; CAS no: 107313; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W-AM; Data type: Kovats RI; Authors: Becerra, M.R.; Sanchez, E.F.; Dominguez, J.A.G.; Munoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 20, 1982, 363-366.) NIST Spectra nist ri
      377 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 50 C; CAS no: 107313; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W-AM; Data type: Kovats RI; Authors: Becerra, M.R.; Sanchez, E.F.; Dominguez, J.A.G.; Munoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 20, 1982, 363-366.) NIST Spectra nist ri
      369 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 107313; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 107313; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      370 (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: 107313; 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: 107313; 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
      373 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107313; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 107313; 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
      362 (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: 107313; 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
      779 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 107313; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      386 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107313; 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: 107313; 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
      418.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 107313; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      407 (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: 107313; 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
      401.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 107313; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      735.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 107313; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      761 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 107313; 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
      774.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 107313; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) 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: 26.0±3.0 °C at 760 mmHg
Vapour Pressure: 731.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±0.0 kJ/mol
Flash Point: -26.7±0.0 °C
Index of Refraction: 1.328
Molar Refractivity: 13.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.95
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.95
Polar Surface Area: 26 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 65.2±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) =  -0.17
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  28.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -99.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -99 deg C
    BP  (exp database):  31.7 deg C
    VP  (exp database):  5.86E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.293e+005
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.3e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9153e+005 mg/L
    Wat Sol (Exper. database match) =  230000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
   Exper Database: 2.23E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -2.040  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.070
      Log Koa (experimental database):  1.750

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8931
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8776
   Biowin6 (MITI Non-Linear Model):   0.9629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9284
 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):  7.81E+004 Pa (586 mm Hg)
  Log Koa (Exp database): 1.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-011 
       Octanol/air (Koa) model:  1.38E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-009 
       Mackay model           :  3.07E-009 
       Octanol/air (Koa) model:  1.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2176 E-12 cm3/molecule-sec
      Half-Life =    49.154 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.15
      Log Koc:  0.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.570E+001  L/mol-sec
  Kb Half-Life at pH 8:      12.266  hours  
  Kb Half-Life at pH 7:       5.111  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.825  hours
    Half-Life from Model Lake :       95.8  hours   (3.992 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:                9.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.6            1.13e+003    1000       
   Water     43              360          1000       
   Soil      30.3            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 229 hr




                    

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