Methyl isocyanide
- Formula: C2H3N
- Molecular weight: 41.0519
- IUPAC Standard InChI: InChI=1S/C2H3N/c1-3-2/h1H3
- IUPAC Standard InChIKey: ZRKSVHFXTRFQFL-UHFFFAOYSA-N
- CAS Registry Number: 593-75-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Methane, isocyano-; Isocyanomethane; Methyl isonitrile; CH3NC
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Mass spectrum (electron ionization)
Go To: Top, 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
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| 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 | R.G.GILLIS AUST SCI SERVICE, ASCOT VALE, VIC., AUSTRALIA |
| NIST MS number | 47 |
Vibrational and/or electronic energy levels
Go To: Top, 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: C3ν Symmetry Number σ = 3
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | CH3 s-str | 2966 | B | 2965.8 M | gas | 2951 S | liq. | ||
| a1 | 2 | NC str | 2166 | B | 2166.0 M | gas | 2161 S | liq. | ||
| a1 | 3 | CH3 s-deform | 1429 | D | 1429 | gas | 1414 M | liq. | ||
| a1 | 4 | CN str | 945 | B | 944.6 M | gas | 928 M | liq. | ||
| e | 5 | CH3 d-str | 3014 | B | 3014.3 S | gas | 3002 W | liq. | ||
| e | 6 | CH3 d-deform | 1467 | B | 1466.9 S | gas | 1456 W | liq. | ||
| e | 7 | CH3 rock | 1129 | B | 1129.3 S | gas | ||||
| e | 8 | CNC bend | 263 | C | 263 W | gas | 290 S | liq. | ||
Source: Shimanouchi, 1972
Notes
| S | Strong |
| M | Medium |
| W | Weak |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
Gas Chromatography
Go To: Top, 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
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1010. | Duque, Bonilla, et al., 2001 | 30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 220. C @ 30. min; Tstart: 25. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SOLGel-Wax | 1002. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) |
References
Go To: Top, 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]
Duque, Bonilla, et al., 2001
Duque, C.; Bonilla, A.; Bautista, E.; Zea, S.,
Exudation of low molecular wight compounds (thiobismethane, methyl isocyanide, amd methyl isothiocyanate) as a possible chemical defense mechanism in the marine sponge Ircinia felix,
Biochem. Systematics Ecol., 2001, 29, 5, 459-467, https://doi.org/10.1016/S0305-1978(00)00081-8
. [all data]
Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F.,
Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS),
J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, References
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