Allyl Isothiocyanate
- Formula: C4H5NS
- Molecular weight: 99.154
- IUPAC Standard InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
- IUPAC Standard InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
- CAS Registry Number: 57-06-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: 1-Propene, 3-isothiocyanato-; Isothiocyanic acid, allyl ester; Allyl isosulfocyanate; Allyl mustard oil; Allylsenevol; Allylsenfoel; Allylsevenolum; AITC; Mustard oil; Oleum sinapis; Redskin; Senfoel; Volatile mustard oil; Volatile oil of mustard; 2-Propenyl isothiocyanate; 3-iso-Thiocyanatoprop-1-ene; Isothiocyanate d'allyle; NCI-C50464; Oil of mustard; Oil of mustard, artificial; Oleum sinapis volatile; Propene, 3-isothiocyanato-; Synthetic mustard oil; 3-Isothiocyanato-1-propene; Allyl thioisocyanate; Allyspol; Allyspol 75EC; Carbospol; NSC 5572
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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-5 MS | VF-5 MS | HP-1 | HP-1 | OV-101 |
| Column length (m) | 60. | 60. | 50. | 50. | 25. |
| Carrier gas | Helium | Helium | Helium | He | N2/He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.20 | 0.2 | 0.20 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.33 | 0.5 | 0.10 |
| Tstart (C) | 30. | 30. | 60. | 60. | 50. |
| Tend (C) | 260. | 260. | 250. | 250. | 250. |
| Heat rate (K/min) | 2. | 2. | 2. | 2. | 6. |
| Initial hold (min) | |||||
| Final hold (min) | 28. | 28. | 20. | 40. | |
| I | 882. | 885. | 846. | 853. | 856. |
| Reference | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Breme, Langle, et al., 2008 | Valette, Fernandez, et al., 2006 | Zenkevich, 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | RSL-200 |
| Column length (m) | 30. |
| Carrier gas | H2 |
| Substrate | |
| Column diameter (mm) | 0.25 |
| Phase thickness (μm) | 0.25 |
| Tstart (C) | 40. |
| Tend (C) | 280. |
| Heat rate (K/min) | 6. |
| Initial hold (min) | 2. |
| Final hold (min) | 10. |
| I | 862. |
| Reference | Jirovetz, Smith, et al., 2002 |
| Comment | 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.
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [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]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G.,
Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry,
J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n
. [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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