S-Methyl 3-methylbutanethioate
- Formula: C6H12OS
- Molecular weight: 132.224
- IUPAC Standard InChI: InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: MPLWTJZAFOVXKP-UHFFFAOYSA-N
- CAS Registry Number: 23747-45-7
- 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: Butanethioic acid, 3-methyl-, S-methyl ester; S-methyl thioisovalerate; Methanethiol isovalerate; S-methyl thio-3-methylbutyrate; S-Methyl thio-3-methylbutanoate
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- Other data available:
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Normal alkane RI, non-polar column, custom temperature program
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 |
|---|---|---|---|---|
| Active phase | CP-Sil 5 CB | DB-5 | CP Sil 5 CB | CP Sil 5 CB |
| Column length (m) | 50. | 30. | 50. | 50. |
| Carrier gas | Nitrogen | |||
| Substrate | ||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 1.20 | 0.25 | 1.2 | 1.2 |
| Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) | 36C => 20C/min => 120C(20min) => 2C/min => 250C(30min) | 36C => 20C/min => 120C(20min) => 2C/min => 250C(30min) |
| I | 923. | 938. | 913. | 921. |
| Reference | Gros, Nizet, et al., 2011 | Beaulieu and Lancaster, 2007 | Lermusieau, Bulens, et al., 2001 | Lermusieau, Bulens, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gros, Nizet, et al., 2011
Gros, J.; Nizet, S.; Collin, S.,
Occurence of odorant polyfunctional thiols in the Super Alpha Tomahawk Hop cultivar. Comparison with the thiol-rich Nelson Sauvin bitter variety,
J. Agric. Food Chem., 2011, 59, 16, 8853-8865, https://doi.org/10.1021/jf201294e
. [all data]
Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A.,
Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe,
J. Agric. Food Chem., 2007, 55, 23, 9503-9513, https://doi.org/10.1021/jf070282n
. [all data]
Lermusieau, Bulens, et al., 2001
Lermusieau, G.; Bulens, M.; Collin, S.,
Use of GC-olfactometry to identify the hop aromatic compounds in beer,
J. Agric. Food Chem., 2001, 49, 8, 3867-3874, https://doi.org/10.1021/jf0101509
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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