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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Gas Chromatography
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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1072. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1069. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1072. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1071. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1580. | Wyllie and Leach, 1990 | 70. C @ 2. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 200. C |
Kovats' RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1560. | Rezende and Fraga, 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 5C/min => 150C => 8C/min => 240C(25min) |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1098. | Fang and Qian, 2005 | 30. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1098. | Beaulieu and Grimm, 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax Etr | 1571. | Aubert C. and Pitrat M., 2006 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 5. K/min, 250. C @ 15. min |
| Capillary | Stabilwax | 1580. | Fang and Qian, 2005 | 30. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min |
| Capillary | DB-Wax | 1569. | Aubert and Bourger, 2004 | 30. m/0.25 mm/0.25 μm, H2, 40. C @ 3. min, 3. K/min, 250. C @ 20. min |
| Capillary | ZB-Wax | 1562. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min |
| Capillary | DB-Wax | 1570. | Hayata, Sakamoto, et al., 2003 | He, 40. C @ 10. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm |
| Capillary | Supelcowax-10 | 1569. | Chung, 2000 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 195. C @ 90. min; Tstart: 35. C |
| Capillary | DB-Wax | 1558. | Umano, Hagi, et al., 1992 | He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SOLGel-Wax | 1561. | Aubert, Baumann, et al., 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(5min) => 3C/min => 150C => 5C/min => 250C (10min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1080. | Xu, Fan, et al., 2007 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 5. min |
| Capillary | SPB-5 | 1105. | Ledauphin, Guichard, et al., 2003 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 5. K/min, 220. C @ 20. min |
| Capillary | DB-1 | 1070. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
| Capillary | DB-1 | 1070. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
| Capillary | DB-1 | 1072. | Takeoka and Butter, 1989 | He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 210. C |
| Capillary | DB-1 | 1075. | Takeoka and Butter, 1989 | He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 210. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1098. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1105. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | DB-5 | 1098. | Beaulieu and Lancaster, 2007 | 30. m/0.25 mm/0.25 μm; Program: 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) |
| Capillary | HP-5 | 1094. | Jordán, Goodner, et al., 2002 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | HP-5 | 1102. | Jordán, Goodner, et al., 2002 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | HP-5 | 1078. | Jordán, Shaw, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C |
| Capillary | HP-1 | 1078. | Teai, Claude-Lafontaine, et al., 2001 | 50. m/0.32 mm/0.52 μm, N2; Program: 40C => 2C/min => 130C => 4C/min => 250C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1562. | Xu, Fan, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
| Capillary | DB-Wax | 1577. | Alves and Franco, 2003 | 30. m/0.25 mm/0.5 μm, H2, 50. C @ 10. min, 3. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1570. | Hayata, Sakamoto, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min |
| Capillary | DB-Wax | 1557. | Parada and Duque, 1998 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min |
| Capillary | DB-Wax | 1558. | Parada and Duque, 1998 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min |
| Capillary | DB-Wax | 1560. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-Wax | 1550. | Takeoka and Butter, 1989 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | DB-Wax | 1551. | Takeoka and Butter, 1989 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | EC-1000 | 1565. | Delabre and Bendall, 9999 | Program: not specified |
| Capillary | DB-Wax | 1560. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Carbowax 20M | 1581. | Teai, Claude-Lafontaine, et al., 2001 | 50. m/0.2 mm/0.2 μm, N2; Program: 60C => 2C/min => 150C => 4C/min => 220C |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A.,
Volatile constituents of Asian pear (Pyrus serotina),
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Wyllie and Leach, 1990
Wyllie, S.G.; Leach, D.N.,
Aroma volatiles of Cucumis melo cv. golden crispy,
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Rezende and Fraga, 2003
Rezende, C.M.; Fraga, S.R.G.,
Chemical and aroma determination of the pulp and seeds of murici (Byrsonima crassifolia L.),
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Fang and Qian, 2005
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Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA),
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Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
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Aubert C. and Pitrat M., 2006
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Volatile compounds in the skin and pulp of Queen Anne's pocket melon,
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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,
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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,
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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,
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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
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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
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Aubert, Baumann, et al., 2005
Aubert, C.; Baumann, S.; Arguel, H.,
Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes,
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Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
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Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D.,
Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants,
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Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
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Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
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Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
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Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A.,
Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe,
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Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E.,
Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O,
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Jordán, Shaw, et al., 2001
Jordán, M.J.; Shaw, P.E.; Goodner, K.L.,
Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O,
J. Agric. Food Chem., 2001, 49, 12, 5929-5933, https://doi.org/10.1021/jf010954o
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Teai, Claude-Lafontaine, et al., 2001
Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F.,
Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia,
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Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B.,
Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich),
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Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
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Parada and Duque, 1998
Parada, F.; Duque, C.,
Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors,
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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,
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Delabre and Bendall, 9999
Delabre, M.-L.; Bendall, J.F.,
Flavour ingredients from fermented dairy streams,
Expression of Multidisciplinary Flavour Sci., 9999, 375-378. [all data]
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
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Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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