Thiocyanic acid, methyl ester
- Formula: C2H3NS
- Molecular weight: 73.117
- IUPAC Standard InChI: InChI=1S/C2H3NS/c1-4-2-3/h1H3
- IUPAC Standard InChIKey: VYHVQEYOFIYNJP-UHFFFAOYSA-N
- CAS Registry Number: 556-64-9
- 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: Methyl sulfocyanate; Methyl thiocyanate; CH3SCN; Methane, thiocyanato-; Methylrhodanid; Methylthiokyanat
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IR Spectrum
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, 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- 994 |
| NIST MS number | 230450 |
Gas Chromatography
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Mega 5MS | 661. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | HP-5 | 723. | Solina, Baumgartner, et al., 2005 | 25. m/0.2 mm/1. μm, He, 5. K/min, 280. C @ 5. min; Tstart: 40. C |
| Capillary | DB-1 | 665. | Flath, Light, et al., 1990 | 50. C @ 0.1 min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 711. | Engel, Baty, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1276. | Cho, Namgung, et al., 2008 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1276. | Cho, Choi, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1274. | Cho, Choi, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1266. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1278. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Optima-5 MS | 693. | Goeminne, Vandendriessche, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 3. min, 10. K/min, 250. C @ 5. min |
| Capillary | DB-1 | 665. | Hansen, Buttery, et al., 1992 | 30. C @ 25. min, 4. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.32 mm |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1295. | Forney and Jordan, 1998 | 60. m/0.53 mm/1. μm, He; Program: 40C (2min) => 16C/min => 120C => 15C/min => 240C(3min) |
References
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Condurso, Verzera, et al., 2006
Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S.,
The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry,
Planta Medica, 2006, 72, 10, 924-928, https://doi.org/10.1055/s-2006-946679
. [all data]
Solina, Baumgartner, et al., 2005
Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B.,
Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein,
Food Chem., 2005, 90, 4, 861-873, https://doi.org/10.1016/j.foodchem.2004.06.005
. [all data]
Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O.,
Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety),
J. Agric. Food Chem., 1990, 38, 4, 1060-1063, https://doi.org/10.1021/jf00094a032
. [all data]
Engel, Baty, et al., 2002
Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N.,
Flavor-active compounds potentially implicated in cooked cauliflower acceptance,
J. Agric. Food Chem., 2002, 50, 22, 6459-6467, https://doi.org/10.1021/jf025579u
. [all data]
Cho, Namgung, et al., 2008
Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S.,
Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.),
Food Chem., 2008, 106, 1, 71-76, https://doi.org/10.1016/j.foodchem.2007.05.047
. [all data]
Cho, Choi, et al., 2006
Cho, I.H.; Choi, H.-K.; Kim, Y.-S.,
Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades,
J. Agric. Food Chem., 2006, 54, 13, 4820-4825, https://doi.org/10.1021/jf0601416
. [all data]
Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R.,
Aroma-active compounds in Kimchi during fermentation,
J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991
. [all data]
Goeminne, Vandendriessche, et al., 2012
Goeminne, P.C.; Vandendriessche, T.; Van Eldere, J.; Nicolai, B.M.; Hertog, M.L.; Dupont, L.J.,
Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis,
Respiratory Res., 2012, 13, 87, 1-9. [all data]
Hansen, Buttery, et al., 1992
Hansen, M.; Buttery, R.G.; Stern, D.J.; Cantwell, M.I.; Ling, L.C.,
Broccoli storage under low-oxygen atmosphere: Identification of higher boiling volatiles,
J. Agric. Food Chem., 1992, 40, 5, 850-852, https://doi.org/10.1021/jf00017a029
. [all data]
Forney and Jordan, 1998
Forney, C.F.; Jordan, M.A.,
Induction of volatile compounds in broccoli by postharvest hot-water dips,
J. Agric. Food Chem., 1998, 46, 12, 5295-5301, https://doi.org/10.1021/jf980443a
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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