Propane, 1-isothiocyanato-3-(methylthio)-
- Formula: C5H9NS2
- Molecular weight: 147.262
- IUPAC Standard InChI: InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
- IUPAC Standard InChIKey: LDKSCZJUIURGMW-UHFFFAOYSA-N
- CAS Registry Number: 505-79-3
- 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: 3-Methylthiopropyl isothiocyanate; Isothiocyanic acid, 3-(methylthio)propyl ester; Iberverin; 1-Isothiocyanato-3-(methylsulfanyl)propane
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- Other data available:
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Normal alkane RI, non-polar column, temperature ramp
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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 |
|---|---|---|---|
| Active phase | HP-1 | CP Sil 5 CB | HP-1 |
| Column length (m) | 50. | 30. | 50. |
| Carrier gas | He | He | He |
| Substrate | |||
| Column diameter (mm) | 0.2 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.5 | 0.25 | 0.5 |
| Tstart (C) | 60. | 40. | 60. |
| Tend (C) | 250. | 220. | 220. |
| Heat rate (K/min) | 2. | 4. | 2. |
| Initial hold (min) | 1. | ||
| Final hold (min) | 40. | 40. | |
| I | 1287. | 1291. | 1260. |
| Reference | Valette, Fernandez, et al., 2006 | Rohloff and Bones, 2005 | Valette, Fernandez, et al., 2003 |
| 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.
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]
Rohloff and Bones, 2005
Rohloff, J.; Bones, A.M.,
Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication,
Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021
. [all data]
Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L.,
Volatile constituents from Romanesco cauliflower,
Food Chem., 2003, 80, 3, 353-358, https://doi.org/10.1016/S0308-8146(02)00272-8
. [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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