2-Pentanone, 4-mercapto-4-methyl-
- Formula: C6H12OS
- Molecular weight: 132.224
- IUPAC Standard InChI: InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
- IUPAC Standard InChIKey: QRNZMFDCKKEPSX-UHFFFAOYSA-N
- CAS Registry Number: 19872-52-7
- 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. - Species with the same structure:
- Other names: 4-Methyl-4-thiolpentan-2-one; 4-Methyl-4-sulfanyl-2-pentanone; 4-Mercapto-4-methyl-2-pentanone; 4-Mercapto-4-methyl-pentan-2-one; 4-Methyl-4-mercapto-2-pentanone; 4-Sulfanyl-4-methylpentan-2-one; 4-Sulphanyl-4-methylpentan-2-one; 4-methyl-4-sulfanylpentan-2-one; 4-Methyl-4-mercaptopentan-2-one
- Information on this page:
- Other data available:
- Options:
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 | Capillary |
|---|---|---|---|---|---|
| Active phase | CP-Sil 5 CB | 5 % Phenyl methyl siloxane | CP Sil 5 CB | CP Sil 5 CB | CP Sil 5 CB |
| Column length (m) | 50. | 50. | 50. | 50. | |
| Carrier gas | Nitrogen | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
| Phase thickness (μm) | 1.20 | 1.2 | 1.2 | 1.2 | |
| Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | not specified | 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min) | 40C(4min) => 2C/min => 132C => 10C/min => 250C(45min) | 40C(4min) => 2C/min => 132C => 10C/min => 250C(45min) |
| I | 915. | 948. | 915. | 915. | 915. |
| Reference | Gros, Nizet, et al., 2011 | Kleinhenz, Kuo, et al., 2006 | Vermeulen, Lejeune, et al., 2006 | Vermeulen, Guyot-Declerck, et al., 2003 | Vermeulen and Collin, 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | MFE-73 | CP Sil 5 CB | DB-5 | SE-54 |
| Column length (m) | 30. | 50. | 30. | 30. |
| Carrier gas | H2 | He | ||
| Substrate | ||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.1 | 1.2 | 0.25 | 0.25 |
| Program | 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min) | 40C(4min) => 2C/min => 132C => 10C/min => 250(45min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
| I | 940. | 915. | 944. | 944. |
| Reference | Aznar, López, et al., 2001 | Vermeulen, Pellaud, et al., 2001 | Guth, 1997 | Guth, 1997 |
| 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]
Kleinhenz, Kuo, et al., 2006
Kleinhenz, J.K.; Kuo, C.J.; Harper., W.J.,
Evaluation of polyfunctional thiol compounds in aged Cheddar cheese: identification,
Milchwissenschaft, 2006, 61, 3, 300-304. [all data]
Vermeulen, Lejeune, et al., 2006
Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S.,
Occurrence of polyfunctional thiols in fresh lager beers,
J. Agric. Food Chem., 2006, 54, 14, 5061-5068, https://doi.org/10.1021/jf060669a
. [all data]
Vermeulen, Guyot-Declerck, et al., 2003
Vermeulen, C.; Guyot-Declerck, C.; Collin, S.,
Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues,
J. Agric. Food Chem., 2003, 51, 12, 3623-3628, https://doi.org/10.1021/jf0212340
. [all data]
Vermeulen and Collin, 2002
Vermeulen, C.; Collin, S.,
Synthesis and sensorial properties of mercaptoaldehydes,
J. Agric. Food Chem., 2002, 50, 20, 5654-5659, https://doi.org/10.1021/jf020468g
. [all data]
Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V.,
Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions,
J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u
. [all data]
Vermeulen, Pellaud, et al., 2001
Vermeulen, C.; Pellaud, J.; Gijs, L.; Collin, S.,
Combinatorial synthesis and sensorial properties of polyfunctional thiols,
J. Agric. Food Chem., 2001, 49, 11, 5445-5449, https://doi.org/10.1021/jf010816z
. [all data]
Guth, 1997
Guth, H.,
Identification of character impact odorants of different white wine varieties,
J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433
. [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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