Benzothiazole
- Formula: C7H5NS
- Molecular weight: 135.186
- 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, non-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 | HP-5 MS | HP-5 MS | HP-5 MS | DB-5 MS | HP-5 MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 50. | 60. | 40. | 60. |
Tend (C) | 320. | 320. | 300. | 230. | 300. |
Heat rate (K/min) | 5. | 5. | 15. | 6. | 15. |
Initial hold (min) | 5. | 5. | 2. | 2. | 2. |
Final hold (min) | 10. | 20. | 10. | ||
I | 1222. | 1222. | 1195. | 1267. | 1195. |
Reference | Nawrath, Mgode, et al., 2012 | Nawrath, Mgode, et al., 2012 | Xu, Han, et al., 2012 | Chen, Song, et al., 2009 | Xu, Han, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | DB-5 | DB-5 | DB-5 | BPX-5 |
Column length (m) | 30. | 30. | 30. | 30. | 25. |
Carrier gas | Helium | He | N2 | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.22 |
Phase thickness (μm) | 1.0 | 0.25 | 1. | 0.25 | 0.25 |
Tstart (C) | 60. | 40. | 40. | 40. | 50. |
Tend (C) | 250. | 250. | 230. | 250. | 320. |
Heat rate (K/min) | 5. | 4. | 6. | 4. | 5. |
Initial hold (min) | 5. | 2. | 2. | 2. | 5. |
Final hold (min) | 5. | 15. | 10. | ||
I | 1201. | 1228. | 1228. | 1241. | 1248. |
Reference | Frerot, Velluz, et al., 2008 | Xu, Fan, et al., 2007 | Fan and Qian, 2006 | Shen X., Gao Y., et al., 2006 | Dickschat, Martens, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | CP Sil 5 CB | DB-5 | SPB-5 | DB-5MS |
Column length (m) | 30. | 30. | 60. | 60. | 30. |
Carrier gas | He | He | He | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1.0 | |
Tstart (C) | 60. | 40. | 35. | 30. | 50. |
Tend (C) | 250. | 220. | 280. | 230. | 280. |
Heat rate (K/min) | 4. | 4. | 5. | 3. | 15. |
Initial hold (min) | 2. | 1. | 2. | 2. | |
Final hold (min) | 20. | 4. | 10. | ||
I | 1221. | 1230. | 1225. | 1246. | 1199. |
Reference | Pino, Marbot, et al., 2005 | Rohloff and Bones, 2005 | Dhanda, Pegg, et al., 2003 | Sebastian, Viallon-Fernandez, et al., 2003 | Damon, Hernández, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-5MS | SPB-5 | DB-5 | Methyl Silicone |
Column length (m) | 30. | 60. | 60. | 30. | 60. |
Carrier gas | Helium | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.25 | 0.25 |
Tstart (C) | 60. | 40. | 40. | 60. | 40. |
Tend (C) | 250. | 200. | 200. | 240. | 220. |
Heat rate (K/min) | 4. | 2. | 3. | 3. | 5. |
Initial hold (min) | 2. | 5. | 10. | ||
Final hold (min) | 20. | 30. | |||
I | 1221. | 1234. | 1244. | 1218. | 1183.50 |
Reference | Pino, Marbot, et al., 2002 | Lee, Suriyaphan, et al., 2001 | Poligné, Collignan, et al., 2001 | Tellez, Schrader, et al., 2001 | Baraldi, Rapparini, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-1 | HP-5 | HP-1 | Ultra-2 | DB-5 |
Column length (m) | 50. | 25. | 50. | 30. | |
Carrier gas | He | H2 | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.52 | 0.52 | 1. | ||
Tstart (C) | 50. | 35. | 35. | 40. | 40. |
Tend (C) | 160. | 250. | 250. | 250. | 220. |
Heat rate (K/min) | 2. | 2. | 4. | 4. | 3. |
Initial hold (min) | 15. | 3. | |||
Final hold (min) | 45. | 30. | |||
I | 1200. | 1236. | 1180. | 1245. | 1234. |
Reference | Orav, Kailas, et al., 1999 | Boylston and Viniyard, 1998 | Ong, Acree, et al., 1998 | King, Matthews, et al., 1995 | Moio, Dekimpe, et al., 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HG-5 | Ultra-1 | DB-1 | DB-1 | DB-1 |
Column length (m) | 50. | 25. | 60. | 60. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.52 | 0.25 | |||
Tstart (C) | 35. | 80. | 50. | 50. | 50. |
Tend (C) | 250. | 260. | 230. | 230. | 230. |
Heat rate (K/min) | 3. | 3. | 4. | 4. | 4. |
Initial hold (min) | 15. | ||||
Final hold (min) | 45. | 10. | 10. | 10. | |
I | 1243. | 1184. | 1186. | 1186. | 1186. |
Reference | Drumm and Spanier, 1991 | Okumura, 1991 | Binder, Benson, et al., 1990 | Binder, Turner, et al., 1990 | Binder, Turner, et al., 1990, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | SE-30 | OV-1 |
Column length (m) | 50. | 50. | 60. | 50. | 183. |
Carrier gas | He | N2 | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.5 | 0.762 |
Phase thickness (μm) | |||||
Tstart (C) | 0. | 50. | 50. | 40. | 0. |
Tend (C) | 250. | 250. | 250. | 170. | 230. |
Heat rate (K/min) | 3. | 3. | 4. | 3. | 1. |
Initial hold (min) | 0.1 | 3. | |||
Final hold (min) | 5. | ||||
I | 1183. | 1183. | 1186. | 1193. | 1196. |
Reference | Habu, Flath, et al., 1985 | Habu, Flath, et al., 1985 | Flath, Mon, et al., 1983 | Heydanek and McGorrin, 1981 | Schreyen, Dirinck, et al., 1979 |
Comment | MSDC-RI | MSDC-RI | 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.
Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S.,
The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria,
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Xu, Han, et al., 2012
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K.,
Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus, 2012, retrieved from http://www.thefreelibrary.com/Comparative .... [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
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Xu, Han, et al., 2009
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K.,
Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus,
Phytomedicine: Int. J. Phytotherapy Phytopharmacology, 2009, 16, 6-7, 609-616, https://doi.org/10.1016/j.phymed.2009.03.014
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Frerot, Velluz, et al., 2008
Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E.,
Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS,
Flav. Fragr. J., 2008, 23, 6, 434-440, https://doi.org/10.1002/ffj.1902
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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,
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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,
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Shen X., Gao Y., et al., 2006
Shen X.; Gao Y.; Su Q.D.,
Constituents of the essential oil of Rhizoma polygonati,
Flavour Fragr. J., 2006, 21, 3, 556-558, https://doi.org/10.1002/ffj.1666
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Dickschat, Martens, et al., 2005
Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S.,
Volatiles released by a Streptomyces species isolated from the North Sea,
Chemistry and Biodiversity, 2005, 2, 7, 837-865, https://doi.org/10.1002/cbdv.200590062
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Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of genipap (Genipa americana L.) fruit from Cuba,
Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491
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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
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Dhanda, Pegg, et al., 2003
Dhanda, J.S.; Pegg, R.B.; Shand, P.J.,
Saskatchewan specialty livestock value-added program - Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003, retrieved from http://www.agr.gov.sk.ca/afif/Projects/19980016.pdf. [all data]
Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L.,
Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding,
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Damon, Hernández, et al., 2002
Damon, A.A.; Hernández, A.S.; Rojas, J.C.,
Analysis of the fragrance produced by the epiphytic orchid Anathallis (Pleurothallis) racemiflora (orchidaceae) in the Soconusco region, Chiapas, Mexico,
Lindleyana, 2002, 17, 2, 93-97. [all data]
Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C.,
Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.),
Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]
Lee, Suriyaphan, et al., 2001
Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R.,
Aroma components of cooked tail meat of American lobster (Homarus americanus),
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Poligné, Collignan, et al., 2001
Poligné, I.; Collignan, A.; Trystram, G.,
Characterization of traditional processing of pork meat into boucané,
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Tellez, Schrader, et al., 2001
Tellez, M.R.; Schrader, K.K.; Kobaisy, M.,
Volatile components of the cyanobacterium oscillatoria perornata (Skuja),
J. Agric. Food Chem., 2001, 49, 12, 5989-5992, https://doi.org/10.1021/jf010722p
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Baraldi, Rapparini, et al., 1999
Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P.,
Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees,
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Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C,
Proc. Estonian Acad. Sci. Chem., 1999, 48, 3, 136-140. [all data]
Boylston and Viniyard, 1998
Boylston, T.D.; Viniyard, B.T.,
Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique
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Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t
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King, Matthews, et al., 1995
King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A.,
Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking,
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Moio, Dekimpe, et al., 1993
Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F.,
Neutral volatile compounds in the raw milks from different species,
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Drumm and Spanier, 1991
Drumm, T.D.; Spanier, A.M.,
Changes in the content of lipid autoxidation and sulfur-containing compounds in cooked beef during storage,
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Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
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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
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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
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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]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W.,
Volatile components of Acacia sp. blossoms,
J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008
. [all data]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016
. [all data]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [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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