Butane, 1-isothiocyanato-3-methyl-
- Formula: C6H11NS
- Molecular weight: 129.223
- IUPAC Standard InChI: InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
- IUPAC Standard InChIKey: JATNWMBUDXLMEO-UHFFFAOYSA-N
- CAS Registry Number: 628-03-5
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 3-Methylbutyl isothiocyanate
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IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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| Owner | SRD/NIST Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | EPA-IR VAPOR PHASE LIBRARY |
| State | gas |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | UCW-98 | 120. | 1040.7 | Rajniaková and Floch, 1993 | N2, Chromosorb WAW DNCS; Column length: 1.8 m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1025. | Valette, Fernandez, et al., 2006 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 40. min; Tstart: 60. C |
| Capillary | CP Sil 5 CB | 1036. | Rohloff and Bones, 2005 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; Tend: 220. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1418. | Rohloff and Bones, 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; Tend: 220. C |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rajniaková and Floch, 1993
Rajniaková, O.; Floch, L.,
Study of the properties of ethyl isothiocyanatocarboxylates by means of gas chromatography and mass spectroscopy,
Chem. Pap., 1993, 47, 2, 106-108. [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]
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
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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