Butane, 2-isothiocyanato-
- Formula: C5H9NS
- Molecular weight: 115.197
- IUPAC Standard InChI: InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
- IUPAC Standard InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N
- CAS Registry Number: 4426-79-3
- 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: Isothiocyanic acid, sec-butyl ester; sec-Butyl Isothiocyanate; 2-Butyl isothiocyanate; 2-Isothiocyanatobutane; 1-Methylpropyl isothiocyanate
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| NIST MS number | 414807 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | UCW-98 | 120. | 913. | Rajniaková and Floch, 1993 | N2, Chromosorb WAW DNCS; Column length: 1.8 m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 933.3 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
| Capillary | DB-5 | 920. | Afsharypuor, Jeiran, et al., 1998 | 25. m/0.25 mm/0.25 μm, He; Program: 60C => 3C/min => 106C => 6C/min => 280C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 937. | Dehshahri, Afsharypuor, et al., 2012 | 30. m/0.25 mm/0.25 μm, Nitrogen, 4. K/min; Tstart: 60. C; Tend: 275. C |
| Capillary | HP-1 | 904. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
| Capillary | DB-5 | 919. | Miyazawa, Nishiguchi, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | CP Sil 5 CB | 925. | 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, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 920. | Afsharypuor and Arefian, 1999 | 25. m/0.25 mm/0.25 μm, Helium; Program: 60 0C 3 0C/min -> 106 0C 6 0C/min -> 280 0C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1287. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.20 μm, Helium, 2. K/min, 220. C @ 20. min; Tstart: 60. C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
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]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Afsharypuor, Jeiran, et al., 1998
Afsharypuor, S.; Jeiran, K.; Jazy, A.A.,
First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran,
Pharm. Acta Helv., 1998, 72, 5, 307-309, https://doi.org/10.1016/S0031-6865(97)00023-X
. [all data]
Dehshahri, Afsharypuor, et al., 2012
Dehshahri, S.; Afsharypuor, S.; Asghari, G.; Mohagheghzadeh, A.,
Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori,
Res. Pharmaceutical Sci., 2012, 7, 1, 51-56. [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]
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]
Afsharypuor and Arefian, 1999
Afsharypuor, S.; Arefian, J.,
Stachidryne and volatile isothiocyanates from the unripe fruit of Capparis spinosa L.,
DARU, 1999, 7, 2, 11-13. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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