3-(Methylthio)propanoic acid ethyl ester
- Formula: C6H12O2S
- Molecular weight: 148.223
- IUPAC Standard InChI: InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
- IUPAC Standard InChIKey: YSNWHRKJEKWJNY-UHFFFAOYSA-N
- CAS Registry Number: 13327-56-5
- 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: Ethyl 3-(methylthio)propionate; Propanoic acid, 3-(methylthio)-, ethyl ester; Ethyl β-methylthiopropionate; Propionic acid, 3-(methylthio)-, ethyl ester; 3-(Methylthio)propionic acid ethylester; Ethyl methylthiopropanoate; Ethyl 3-(methylsulfanyl)propanoate; Ethyl 3-methylthiopropanoate
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Van Den Dool and Kratz 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 | DB-Wax Etr | Stabilwax | DB-Wax | ZB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 30. | 60. |
| Carrier gas | He | N2 | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.15 | |
| Tstart (C) | 40. | 40. | 40. | 35. | 40. |
| Tend (C) | 250. | 230. | 250. | 220. | 220. |
| Heat rate (K/min) | 5. | 4. | 3. | 1.8 | 3. |
| Initial hold (min) | 3. | 2. | 3. | 10. | 10. |
| Final hold (min) | 15. | 10. | 20. | 10. | 30. |
| I | 1571. | 1580. | 1569. | 1562. | 1570. |
| Reference | Aubert C. and Pitrat M., 2006 | Fang and Qian, 2005 | Aubert and Bourger, 2004 | Ledauphin, Saint-Clair, et al., 2004 | Hayata, Sakamoto, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | Supelcowax-10 | DB-Wax |
| Column length (m) | 60. | 30. |
| Carrier gas | He | He |
| Substrate | ||
| Column diameter (mm) | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | |
| Tstart (C) | 35. | 40. |
| Tend (C) | 195. | 200. |
| Heat rate (K/min) | 2. | 2. |
| Initial hold (min) | 10. | |
| Final hold (min) | 90. | |
| I | 1569. | 1558. |
| Reference | Chung, 2000 | Umano, Hagi, et al., 1992 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Aubert C. and Pitrat M., 2006
Aubert C.; Pitrat M.,
Volatile compounds in the skin and pulp of Queen Anne's pocket melon,
J. Agric. Food Chem., 2006, 54, 21, 8177-8182, https://doi.org/10.1021/jf061415s
. [all data]
Fang and Qian, 2005
Fang, Y.; Qian, M.,
Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA),
Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551
. [all data]
Aubert and Bourger, 2004
Aubert, C.; Bourger, N.,
Investigation of volatiles in charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars,
J. Agric. Food Chem., 2004, 52, 14, 4522-4528, https://doi.org/10.1021/jf049777s
. [all data]
Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y
. [all data]
Hayata, Sakamoto, et al., 2003
Hayata, Y.; Sakamoto, T.; Maneerat, C.; Li, X.; Kozuka, H.; Sakamoto, K.,
Evaluation of aroma compounds contributing to muskmelon flavor in Porapak Q extracts by aroma extract dilution analysis,
J. Agric. Food Chem., 2003, 51, 11, 3415-3418, https://doi.org/10.1021/jf0209950
. [all data]
Chung, 2000
Chung, H.Y.,
Volatile flavor components in red fermented soybean (Glycine max) curds,
J. Agric. Food Chem., 2000, 48, 5, 1803-1809, https://doi.org/10.1021/jf991272s
. [all data]
Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.),
J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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