1-Butene, 4-isothiocyanato-
- Formula: C5H7NS
- Molecular weight: 113.181
- IUPAC Standard InChI: InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
- IUPAC Standard InChIKey: SKIHGKNFJKJXPX-UHFFFAOYSA-N
- CAS Registry Number: 3386-97-8
- 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, 3-butenyl ester; 3-Butenyl isothiocyanate; But-3-enyl isothiocyanate; 4-Isothiocyanatobut-1-ene; 4-Isothiocyanato-1-butene; 1-butene 4-isothiocyanate
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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 | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-101 | HP-1 | HP-1 | HP-1 | DB-5 |
| Column length (m) | 25. | 50. | 50. | 50. | 30. |
| Carrier gas | Helium | Helium | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.20 | 0.20 | 0.2 | 0.2 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.33 | 0.5 | 0.5 | 0.25 |
| Tstart (C) | 70. | 60. | 60. | 60. | 60. |
| Tend (C) | 200. | 250. | 250. | 250. | 240. |
| Heat rate (K/min) | 3. | 2. | 2. | 2. | 3. |
| Initial hold (min) | 2. | ||||
| Final hold (min) | 20. | 40. | 60. | ||
| I | 982. | 964. | 951. | 959. | 973. |
| Reference | Blazevic and Mastelic, 2008 | Breme, Langle, et al., 2008 | Valette, Fernandez, et al., 2006 | Bendimerad and Bendiab, 2005 | Miyazawa, Nishiguchi, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | CP Sil 5 CB |
| Column length (m) | 30. |
| Carrier gas | He |
| Substrate | |
| Column diameter (mm) | 0.25 |
| Phase thickness (μm) | 0.25 |
| Tstart (C) | 40. |
| Tend (C) | 220. |
| Heat rate (K/min) | 4. |
| Initial hold (min) | 1. |
| Final hold (min) | |
| I | 982. |
| Reference | Rohloff and Bones, 2005 |
| 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.
Blazevic and Mastelic, 2008
Blazevic, I.; Mastelic, J.,
Free and bounded volatiles of rocket (Eruca sativa Mill.),
Fravour Fragr. J., 2008, 23, 4, 278-285, https://doi.org/10.1002/ffj.1883
. [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]
Bendimerad and Bendiab, 2005
Bendimerad, N.; Bendiab, S.A.T.,
Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria,
J. Agric. Food Chem., 2005, 53, 8, 2947-2952, https://doi.org/10.1021/jf047937u
. [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]
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]
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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