2-Pentanone, 4-mercapto-4-methyl-
- Formula: C6H12OS
- Molecular weight: 132.224
- 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, 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 | TC-WAX | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 60. | 15. | 30. | 30. | 30. |
Carrier gas | Helium | He | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.5 | |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 230. | 230. | 210. | 200. | 200. |
Heat rate (K/min) | 3. | 6. | 5. | 4. | 4. |
Initial hold (min) | 3. | 5. | 5. | ||
Final hold (min) | 20. | ||||
I | 1381. | 1363. | 1383. | 1395. | 1391. |
Reference | Miyazawa, Tomita, et al., 2009 | Kishimoto, Wanikawa, et al., 2006 | Kumazawa, Kubota, et al., 2005 | Culleré, Escudero, et al., 2004 | López, Ortín, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 60. | 30. | 30. | 30. |
Carrier gas | He | He | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.5 | 0.5 |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 210. | 210. | 240. | 200. | 200. |
Heat rate (K/min) | 5. | 5. | 7. | 4. | 4. |
Initial hold (min) | 5. | 5. | |||
Final hold (min) | 5. | 60. | 60. | ||
I | 1383. | 1384. | 1380. | 1397. | 1394. |
Reference | Kumazawa and Masuda, 2002 | Kumazawa and Masuda, 2002 | Lin, Rouseff, et al., 2002 | Aznar, López, et al., 2001 | Ferreira, Aznar, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | Carbowax 20M |
Column length (m) | 30. | 30. | 30. | 60. | 60. |
Carrier gas | H2 | H2 | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.53 | 0.25 | 0.32 |
Phase thickness (μm) | 0.5 | 0.5 | 1. | 0.25 | 0.5 |
Tstart (C) | 60. | 60. | 40. | 40. | 40. |
Tend (C) | 245. | 245. | 210. | 210. | 190. |
Heat rate (K/min) | 3. | 3. | 5. | 5. | 2. |
Initial hold (min) | 3. | 3. | 5. | ||
Final hold (min) | 20. | 20. | |||
I | 1380. | 1380. | 1389. | 1387. | 1374. |
Reference | Kotseridis and Baumes, 2000 | Kotseridis and Baumes, 2000 | Kumazawa and Masuda, 1999 | Kumazawa and Masuda, 1999 | Lopez, Ferreira, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | 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.
Miyazawa, Tomita, et al., 2009
Miyazawa, N.; Tomita, N.; Kurobayashi, Y.; Nakanishi, A.; Ohkubo, Y.; Maeda, T.; Fujita, A.,
Novel character impact compounds in Yuzu (Citrus junos Sieb. ex Tanaka) Peel oil,
J. Agric. Food Chem., 2009, 57, 5, 1990-1996, https://doi.org/10.1021/jf803257x
. [all data]
Kishimoto, Wanikawa, et al., 2006
Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K.,
Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties,
J. Agric. Food Chem., 2006, 54, 23, 8855-8861, https://doi.org/10.1021/jf061342c
. [all data]
Kumazawa, Kubota, et al., 2005
Kumazawa, K.; Kubota, K.; Masuda, H.,
Influence of Manufacturing Conditions and Crop Season on the Formation of 4-Mercapto-4-methyl-2-pentanone in Japanese Green Tea (Sen-cha),
J. Agric. Food Chem., 2005, 53, 13, 5390-5396, https://doi.org/10.1021/jf050392z
. [all data]
Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V.,
Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines,
J. Agric. Food Chem., 2004, 52, 6, 1653-1660, https://doi.org/10.1021/jf0350820
. [all data]
López, Ortín, et al., 2003
López, R.; Ortín, N.; Pérez-Trujillo, J.P.; Cacho, J.; Ferreira, V.,
Impact odorants of different young white wines from the Canary islands,
J. Agric. Food Chem., 2003, 51, 11, 3419-3425, https://doi.org/10.1021/jf026045w
. [all data]
Kumazawa and Masuda, 2002
Kumazawa, K.; Masuda, H.,
Identification of potent odorants in different green tea varieties using flavor dilution technique,
J. Agric. Food Chem., 2002, 50, 20, 5660-5663, https://doi.org/10.1021/jf020498j
. [all data]
Lin, Rouseff, et al., 2002
Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M.,
Aroma composition changes in early season grapefruit juice produced from thermal concentration,
J. Agric. Food Chem., 2002, 50, 4, 813-819, https://doi.org/10.1021/jf011154g
. [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]
Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J.,
Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines,
J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u
. [all data]
Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R.,
Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
J. Agric. Food Chem., 2000, 48, 2, 400-406, https://doi.org/10.1021/jf990565i
. [all data]
Kumazawa and Masuda, 1999
Kumazawa, K.; Masuda, H.,
Identification of potent odorants in Japanese green tea (Sen-cha),
J. Agric. Food Chem., 1999, 47, 12, 5169-5172, https://doi.org/10.1021/jf9906782
. [all data]
Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F.,
Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study,
J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K
. [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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