Isothiazole, 4,5-dimethyl-
- Formula: C5H7NS
- Molecular weight: 113.181
- IUPAC Standard InChI: InChI=1S/C5H7NS/c1-4-3-6-7-5(4)2/h3H,1-2H3
- IUPAC Standard InChIKey: SPRVGONRQZESPA-UHFFFAOYSA-N
- CAS Registry Number: 27330-47-8
- 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: 4,5-Dimethylisothiazole
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| 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. |
|---|---|
| NIST MS number | 33196 |
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
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | PEG-20M | 1400. | Shimoda, Nakada, et al., 1997 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
| Capillary | DB-Wax | 1400. | Shimoda, Shiratsuchi, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 974. | Kubec, Drhová, et al., 1999 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 3. min, 4. K/min, 240. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5 | 988. | Shivashankar, Roy, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (2 min) 3 0C/min -> 200 0C (3 min) 10 0C/min -> 220 0C (8 min) |
| Capillary | VF-5 | 974. | Shivashankar, Roy, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1423. | Kubec, Drhová, et al., 1999 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 4. K/min, 190. C @ 10. min |
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.
Shimoda, Nakada, et al., 1997
Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y.,
Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil,
J. Agric. Food Chem., 1997, 45, 8, 3193-3196, https://doi.org/10.1021/jf970172o
. [all data]
Shimoda, Shiratsuchi, et al., 1996
Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y.,
Identification and sensory characterization of volatile flavor compounds in sesame seed oil,
J. Agric. Food Chem., 1996, 44, 12, 3909-3912, https://doi.org/10.1021/jf960115f
. [all data]
Kubec, Drhová, et al., 1999
Kubec, R.; Drhová, V.; Velísek, J.,
Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide - aroma precursors of Allium vegetables,
J. Agric. Food Chem., 1999, 47, 3, 1132-1138, https://doi.org/10.1021/jf980974z
. [all data]
Shivashankar, Roy, et al., 2012
Shivashankar, S.; Roy, T.K.; Moorthy, P.N.R.,
Headspace solid phase micro extraction and GC/MS analysis of the volatile components in seed and cake of Azadirachta indica A. juss,
Chem. Bull. of Politechnika Univ. Timisoara, Romania, 2012, 57(71), 1, 1-6. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.