Methyl formate
- Formula: C2H4O2
- Molecular weight: 60.0520
- IUPAC Standard InChI: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
- IUPAC Standard InChIKey: TZIHFWKZFHZASV-UHFFFAOYSA-N
- CAS Registry Number: 107-31-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Formic acid, methyl ester; Methyl methanoate; HCOOCH3; Formiate de methyle; Methylester kyseliny mravenci; Methylformiaat; Methylformiat; Mravencan methylnaty; UN 1243; Methyl ester of formic acid; Methanoic acid methyl ester
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IR Spectrum
Go To: Top, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-3741 |
| NIST MS number | 228212 |
Vibrational and/or electronic energy levels
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH3 d-str | 3045 | D | 3045 M | gas | 3030 | liq. | ||
| a' | 2 | CH3 s-str | 2969 | D | 2969 S | gas | 2955 p | liq. | ||
| a' | 3 | CH str | 2943 | D | 2943 S | gas | ||||
| a' | 4 | C=O str | 1754 | C | 1754 VS | gas | 1717 p | liq. | ||
| a' | 5 | CH3 d-deform | 1454 | D | 1454 W | solid solid | ||||
| a' | 6 | CH3 s-deform | 1445 | D | 1445 M | gas | ||||
| a' | 7 | CH bend | 1371 | D | 1371 W | gas | 1379 p | liq. | ||
| a' | 8 | C-O str | 1207 | C | 1207 VS | gas | 1207 | liq. | ||
| a' | 9 | CH3 rock | 1166 | D | 1166 VS | gas | 1157 | liq. | ||
| a' | 10 | O-CH3 str | 925 | C | 925 S | gas | 912 p | liq. | ||
| a' | 11 | OCO deform | 767 | C | 767 M | gas | 765 | liq. | ||
| a' | 12 | COC deform | 318 | D | 318 M | gas | ||||
| a | 13 | CH3 d-str | 3012 | D | 3012 M | gas | ||||
| a | 14 | CH3 d-deform | 1443 | E | 1443 W | solid solid | 1440 | liq. | ||
| a | 15 | CH3 rock | 1168 | D | 1168 M | gas | ||||
| a | 16 | CH bend | 1032 | C | 1032 M | gas | 1030 | liq. | ||
| a | 17 | C-O torsion | 332 | D | 332 M | gas | 332 p | liq. | ||
| a | 18 | CH3 torsion | 130 | D | 130 VW | gas | MW: ν132 | |||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| p | Polarized |
| MW | Torsional Frequency calculated from microwave spectroscopic data. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
Gas Chromatography
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Squalane | 50. | 376. | Becerra, Sánchez, et al., 1982 | N2, Chromosorb W-AM; Column length: 6. m |
| Packed | Squalane | 50. | 377. | Becerra, Sánchez, et al., 1982 | N2, Chromosorb W-AM; Column length: 6. m |
| Packed | Porapack Q | 200. | 369. | Goebel, 1982 | N2 |
| Packed | Apiezon L | 120. | 369. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 160. | 373. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 70. | 370. | Bogoslovsky, Anvaer, et al., 1978 | |
| Packed | SE-30 | 150. | 386. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
| Packed | Squalane | 50. | 373. | Mira and Sanchez, 1970 | Chromosorb G |
| Packed | SE-30 | 150. | 380. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
| Packed | Apiezon L | 130. | 362. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
| Packed | Apiezon L | 70. | 370. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 386. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 75. | 779. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 401.1 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 386. | Du and Feng, 2008 | Program: not specified |
| Capillary | Methyl Silicone | 386. | N/A | Program: not specified |
| Capillary | SPB-1 | 407. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
| Capillary | SPB-1 | 407. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 757. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 779. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | Carbowax 20M | 761. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Becerra, Sánchez, et al., 1982
Becerra, M.R.; Sánchez, E.F.; Domínguez, J.A.G.; Muñoz, 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., 1982, 20, 8, 363-366, https://doi.org/10.1093/chromsci/20.8.363
. [all data]
Goebel, 1982
Goebel, K.-J.,
Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe,
J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5
. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5
. [all data]
Mira and Sanchez, 1970
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., 1970, 50, 2, 315-321, https://doi.org/10.1016/0003-2670(70)80071-X
. [all data]
Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 1. Simple aliphatic esters,
J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3
. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E.,
Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography,
J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Du and Feng, 2008
Du, X.; Feng, C.,
Correlativity research between topological dyeing index and gas chromatography retention index of fatty esters,
J. Petrochem. Univ. (Chinese), 2008, 21, 1, 16-20. [all data]
Flanagan, Streete, et al., 1997
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, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Ramsey and Flanagan, 1982
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., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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