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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- Other data available:
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Normal alkane 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 | Capillary |
|---|---|---|---|---|---|
| Active phase | VF-5MS | HP-1 | HP-1 | HP-1 | DB-5 |
| Column length (m) | 30. | 30. | 50. | 50. | 30. |
| Carrier gas | Helium | Helium | Helium | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.20 | 0.2 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.33 | 0.5 | 0.25 |
| Tstart (C) | 40. | 70. | 60. | 60. | 60. |
| Tend (C) | 220. | 220. | 250. | 250. | 240. |
| Heat rate (K/min) | 2. | 10. | 2. | 2. | 3. |
| Initial hold (min) | 1. | ||||
| Final hold (min) | 30. | 20. | 40. | ||
| I | 1391. | 1335. | 1318. | 1334. | 1353. |
| Reference | Fernandes, de Pinho, et al., 2009 | Nyegue, Ndoye, et al., 2009 | Breme, Langle, et al., 2008 | Valette, Fernandez, et al., 2006 | Miyazawa, Nishiguchi, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-5MS | OV-101 | DB-5 |
| Column length (m) | 30. | 25. | 30. |
| Carrier gas | N2 | He | |
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 90. | 50. | 60. |
| Tend (C) | 200. | 200. | 240. |
| Heat rate (K/min) | 30. | 5. | 3. |
| Initial hold (min) | |||
| Final hold (min) | 10. | ||
| I | 1389. | 1317. | 1361. |
| Reference | Robledo and Arzuffi, 2004 | Agnaniet, Mounzeo, et al., 2003 | Tellez, Khan, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Fernandes, de Pinho, et al., 2009
Fernandes, F.; de Pinho, P.G.; Valentao, P.; Pereira, J.A.; Andrade, P.B.,
Volatile constituents throughout Brassica oleracea L. var. acephala Germination,
J. Agric. Food Chem., 2009, 57, 15, 6795-6802, https://doi.org/10.1021/jf901532m
. [all data]
Nyegue, Ndoye, et al., 2009
Nyegue, M.; Ndoye, F.; Zollo, P.-H.A.; Etoa, F.-X.; Agnaniet, H.; Menut, C.,
Chemical and biological evaluation of essential oil of Pentadiplandra brazzeana (Nail.) roots from Cameroon,
Adv. Phytoterapy Res., 2009, 91-107. [all data]
Breme, Langle, et al., 2008
Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D.,
Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis,
Flavour Fragr. J., 2008, 24, 2, 88-93, https://doi.org/10.1002/ffj.1912
. [all data]
Valette, Fernandez, et al., 2006
Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M.,
Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds,
Flavour Fragr. J., 2006, 21, 1, 107-110, https://doi.org/10.1002/ffj.1530
. [all data]
Miyazawa, Nishiguchi, et al., 2005
Miyazawa, M.; Nishiguchi, T.; Yamafuji, C.,
Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey,
Flavour Fragr. J., 2005, 20, 2, 158-160, https://doi.org/10.1002/ffj.1335
. [all data]
Robledo and Arzuffi, 2004
Robledo, N.; Arzuffi, R.,
Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas,
Rev. Latinoamericana Quim., 2004, 32, 1, 30-36. [all data]
Agnaniet, Mounzeo, et al., 2003
Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M.,
The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon,
Flavour Fragr. J., 2003, 18, 3, 207-210, https://doi.org/10.1002/ffj.1185
. [all data]
Tellez, Khan, et al., 2002
Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W.,
Composition of the essential oil of Lepidium meyenii (Walp.),
Phytochemistry, 2002, 61, 2, 149-155, https://doi.org/10.1016/S0031-9422(02)00208-X
. [all data]
Notes
Go To: Top, Normal alkane 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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