3-Mercaptohexyl acetate
- Formula: C8H16O2S
- Molecular weight: 176.276
- IUPAC Standard InChI: InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
- IUPAC Standard InChIKey: JUCARGIKESIVLB-UHFFFAOYSA-N
- CAS Registry Number: 136954-20-6
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 3-Sulfanylhexyl acetate; 1-Hexanol, 3-mercapto-, 1-acetate
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Normal alkane RI, polar column, temperature ramp
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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 | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 60. | 30. | 30. | 30. |
| Carrier gas | H2 | He | H2 | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.25 | 0.5 | 0.5 | 0.5 |
| Tstart (C) | 40. | 40. | 40. | 40. | 40. |
| Tend (C) | 200. | 220. | 200. | 240. | 200. |
| Heat rate (K/min) | 4. | 3. | 4. | 7. | 4. |
| Initial hold (min) | 5. | 5. | 5. | 5. | |
| Final hold (min) | 5. | 60. | |||
| I | 1735. | 1741. | 1739. | 1725. | 1735. |
| Reference | Culleré, Escudero, et al., 2004 | López, Ezpeleta, et al., 2004 | López, Ortín, et al., 2003 | Lin, Rouseff, et al., 2002 | Aznar, López, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 60. |
| Carrier gas | H2 | H2 | H2 |
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.5 | 0.25 |
| Tstart (C) | 40. | 60. | 60. |
| Tend (C) | 200. | 245. | 220. |
| Heat rate (K/min) | 4. | 3. | 3. |
| Initial hold (min) | 5. | 3. | |
| Final hold (min) | 60. | 20. | |
| I | 1735. | 1725. | 1697. |
| Reference | Ferreira, Aznar, et al., 2001 | Kotseridis and Baumes, 2000 | Werkhoff, Güntert, et al., 1998 |
| Comment | 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.
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, Ezpeleta, et al., 2004
López, R.; Ezpeleta, E.; Sánchez, I.; Cacho, J.; Ferreira, V.,
Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry,
Food Chem., 2004, 88, 1, 95-103, https://doi.org/10.1016/j.foodchem.2004.01.025
. [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]
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]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [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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