Benzothiazole
- Formula: C7H5NS
- Molecular weight: 135.186
- IUPAC Standard InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
- IUPAC Standard InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
- CAS Registry Number: 95-16-9
- 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: Benzosulfonazole; Vangard BT; 1-Thia-3-azaindene; o-2857; USAF ek-4812; Benzothiazol; 1,3-Benzothiazole
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Normal alkane RI, 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-Wax MS | DB-Wax | CP-Wax | Innowax | FFAP |
| Column length (m) | 60. | 30. | 60. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.5 |
| Tstart (C) | 60. | 40. | 50. | 40. | 35. |
| Tend (C) | 220. | 230. | 230. | 200. | 320. |
| Heat rate (K/min) | 3. | 6. | 6. | 10. | 4. |
| Initial hold (min) | 5. | 2. | 2. | 5. | 5. |
| Final hold (min) | 25. | 20. | 15. | 15. | 45. |
| I | 1962. | 1969. | 1996. | 1953. | 1984. |
| Reference | Duarte, Dias, et al., 2010 | Chen, Song, et al., 2009 | Mo, Fan, et al., 2009 | Kaypak and Avsar, 2008 | Nebesny, Budryn, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | EC-1000 | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | N2 | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.53 | 0.53 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 40. | 40. | 35. | 60. | 60. |
| Tend (C) | 230. | 230. | 230. | 210. | 210. |
| Heat rate (K/min) | 4. | 6. | 5. | 4. | 4. |
| Initial hold (min) | 2. | 2. | 5. | ||
| Final hold (min) | 5. | 15. | 15. | ||
| I | 1942. | 1947. | 1955. | 1952. | 1953. |
| Reference | Xu, Fan, et al., 2007 | Fan and Qian, 2006 | Bendall, 2001 | Iwatsuki, Mizota, et al., 1999 | Iwatsuki, Mizota, et al., 1999 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | TC-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 60. | 60. | 60. | 60. |
| Carrier gas | H2 | ||||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | ||||
| Tstart (C) | 80. | 50. | 50. | 50. | 30. |
| Tend (C) | 240. | 230. | 230. | 230. | 180. |
| Heat rate (K/min) | 3. | 4. | 4. | 4. | 2. |
| Initial hold (min) | 5. | 2. | |||
| Final hold (min) | 10. | 10. | 10. | ||
| I | 1968. | 1951. | 1951. | 1951. | 1936. |
| Reference | Shuichi, Masazumi, et al., 1996 | Binder, Benson, et al., 1990 | Binder, Turner, et al., 1990 | Binder, Turner, et al., 1990, 2 | Takeoka, Flath, et al., 1988 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-Wax | Carbowax 20M | Carbowax 20M |
| Column length (m) | 60. | 150. | 39. |
| Carrier gas | H2 | He | H2 |
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.64 | 0.30 |
| Phase thickness (μm) | 0.25 | ||
| Tstart (C) | 30. | 50. | 60. |
| Tend (C) | 180. | 170. | 220. |
| Heat rate (K/min) | 2. | 1. | 2. |
| Initial hold (min) | 2. | 10. | |
| Final hold (min) | 60. | ||
| I | 1937. | 1950. | 1912. |
| Reference | Takeoka, Flath, et al., 1988 | Seifert and King, 1982 | Liardon and Ledermann, 1980 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F.,
Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu,
Food Sci. Technol., 2010, 43, 1564-1572. [all data]
Chen, Song, et al., 2009
Chen, G.; Song, H.; Ma, C.,
Aroma-active aompounds of Beijing roast duck,
Flavour Fragr. J., 2009, 24, 4, 186-191, https://doi.org/10.1002/ffj.1932
. [all data]
Mo, Fan, et al., 2009
Mo, X.; Fan, W.; Xu, Y.,
Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage,
J. of the Institute of Brewing, 2009, 115, 4, 300-307, https://doi.org/10.1002/j.2050-0416.2009.tb00385.x
. [all data]
Kaypak and Avsar, 2008
Kaypak, D.; Avsar, Y.K.,
Volatile and odor-active compounds of tuzlu yoghurt,
Asian J. Chem., 2008, 20, 5, 3641-3648. [all data]
Nebesny, Budryn, et al., 2007
Nebesny, E.; Budryn, G.; Kula, J.; Majda, T.,
The effect of roasting method on headspace composition of robusta coffee bean aroma,
Eur. Food Res. Technol., 2007, 225, 1, 9-19, https://doi.org/10.1007/s00217-006-0375-0
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
Bendall, 2001
Bendall, J.G.,
Aroma compounds of fresh milk from New Zealand cows fed different diets,
J. Agric. Food Chem., 2001, 49, 10, 4825-4832, https://doi.org/10.1021/jf010334n
. [all data]
Iwatsuki, Mizota, et al., 1999
Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M.,
Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis,
Nippon Shokuhin Kagaku Kogaku Kaishi, 1999, 46, 9, 587-597, https://doi.org/10.3136/nskkk.46.587
. [all data]
Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]
Binder, Benson, et al., 1990
Binder, R.G.; Benson, M.E.; Flath, R.A.,
Volatile Components of Safflower,
J. Agric. Food Chem., 1990, 38, 5, 1245-1248, https://doi.org/10.1021/jf00095a020
. [all data]
Binder, Turner, et al., 1990
Binder, R.G.; Turner, C.E.; Flath, R.A.,
Volatile components of purple starthistle,
J. Agric. Food Chem., 1990, 38, 4, 1053-1055, https://doi.org/10.1021/jf00094a030
. [all data]
Binder, Turner, et al., 1990, 2
Binder, R.G.; Turner, C.E.; Flath, R.A.,
Comparison of yellow starthistle volatiles from different plant parts,
J. Agric. Food Chem., 1990, 38, 3, 764-767, https://doi.org/10.1021/jf00093a038
. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Seifert and King, 1982
Seifert, R.M.; King, A.D., Jr.,
Identification of some volatile constituents of Aspergillus clavatus,
J. Agric. Food Chem., 1982, 30, 4, 786-790, https://doi.org/10.1021/jf00112a044
. [all data]
Liardon and Ledermann, 1980
Liardon, R.; Ledermann, S.,
volatile components of fermented soya hydrolysate. II. Composition of basic fraction,
Z. Lebensm. Unters. Forsch., 1980, 170, 3, 208-213, https://doi.org/10.1007/BF01042542
. [all data]
Notes
Go To: Top, Normal alkane RI, 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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