Benzene, (isothiocyanatomethyl)-
- Formula: C8H7NS
- Molecular weight: 149.213
- IUPAC Standard InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- IUPAC Standard InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
- CAS Registry Number: 622-78-6
- 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: Isothiocyanic acid, benzyl ester; AB 2; Benzyl Isothiocyanate; Benzyl mustard oil; Toluene, α-isothiocyanato-; Tromacaps; Tromalyt; Urogran; Benzylsenfoel; NSC 118976; (Isothiocyanatomethyl)benzene
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | Mega 5MS | HP-5MS | CP Sil 5 CB | DB-1 |
| Column length (m) | 60. | 30. | 60. | 60. |
| Carrier gas | He | He | He | |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 60. | 60. | 50. |
| Tend (C) | 240. | 250. | 280. | 250. |
| Heat rate (K/min) | 3. | 4. | 3. | 4. |
| Initial hold (min) | 2. | 10. | 0.1 | |
| Final hold (min) | 20. | 60. | ||
| I | 1317. | 1359. | 1318. | 1317. |
| Reference | Condurso, Verzera, et al., 2006 | Pino, Mesa, et al., 2005 | Pino, Almora, et al., 2003 | Flath, Light, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, 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]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
. [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]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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