Ethanol, 2-(methylthio)-
- Formula: C3H8OS
- Molecular weight: 92.160
- IUPAC Standard InChI: InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
- IUPAC Standard InChIKey: WBBPRCNXBQTYLF-UHFFFAOYSA-N
- CAS Registry Number: 5271-38-5
- 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: Hydroxyethyl methyl sulfide; β-Hydroxyethyl methyl sulfide; 2-Hydroxyethyl methyl sulfide; Methyl 2-hydroxyethyl sulfide; S-Methylmercaptoethanol; β-Methylmercaptoethanol; 2-Methylmercaptoethanol; β-(Methylthio)ethanol; 2-(Methylthio)ethanol; 1-Hydroxy-2-(methylthio)-ethane; 2-MethyIthioethanol; NSC 1902
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Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 443.2 | K | N/A | Aldrich Chemical Company Inc., 1990 |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, 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: Coblentz Society, Inc.
Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | TENNESSEE EASTMAN COMPANY, RESEARCH LABORATORIES |
| Source reference | COBLENTZ NO. 936 |
| Date | 1960 |
| Name(s) | 2-(methylsulfanyl)ethanol |
| Instrument | Not specified, most likely a prism, grating, or hybrid spectrometer. |
| Path length | SMEAR |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, 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
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-2825 |
| NIST MS number | 230501 |
Gas Chromatography
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-1 | 810. | Lee, DeMilo, et al., 1995 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 838. | Boulanger, Chassagne, et al., 1999 | 30. m/0.25 mm/0.25 μm, H2; Program: 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1515. | 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 | AT-Wax | 1515. | Pino, Almora, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | Supelcowax-10 | 1534. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SOLGel-Wax | 1497. | Aubert, Baumann, et al., 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(5min) => 3C/min => 150C => 5C/min => 250C(10 min) |
| Capillary | SOLGel-Wax | 1502. | 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 | VF-5 MS | 844. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | VF-5 MS | 850. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | DB-1 | 813. | Hansen, Buttery, et al., 1992 | 30. C @ 25. min, 4. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 838. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 850. | Robinson, Adams, et al., 2012 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Wax 52 CB | 1531. | Birtic, Ginies, et al., 2009 | 30. m/0.32 mm/0.50 μm, Helium, 40. C @ 2. min, 4. K/min, 230. C @ 15. min |
| Capillary | DB-Wax | 1520. | 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 | 1523. | Osorio, Duque, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min |
| Capillary | DB-Wax | 1526. | Osorio, Duque, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min |
| Capillary | DB-Wax | 1516. | Umano, Hagi, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1533. | Lee and Shibamoto, 2000 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C |
| Capillary | DB-Wax | 1526. | Umano, Nakahara, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | HP-Innowax | 1537. | Kubec, Drhová, et al., 1998 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 3. min, 4. K/min, 190. C @ 10. min |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | EC-1000 | 1485. | Delabre and Bendall, 9999 | Program: not specified |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Lee, DeMilo, et al., 1995
Lee, C.-J.; DeMilo, A.B.; Moreno, D.S.; Martinez, A.J.,
Analysis of the volatile components of a bacterial fermentation that is attractive to the Mexican fruit fly, Anastrepha ludens,
J. Agric. Food Chem., 1995, 43, 5, 1348-1351, https://doi.org/10.1021/jf00053a041
. [all data]
Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J.,
Free and bound flavour components of amazonian fruits. 1: Bacuri,
Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C
. [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]
Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
. [all data]
Chung, 1999
Chung, H.Y.,
Volatile components in fermented soybean (Glycine max) curds,
J. Agric. Food Chem., 1999, 47, 7, 2690-2696, https://doi.org/10.1021/jf981166a
. [all data]
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,
J. Agric. Food Chem., 2005, 53, 23, 8881-8895, https://doi.org/10.1021/jf0510541
. [all data]
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [all data]
Hansen, Buttery, et al., 1992
Hansen, M.; Buttery, R.G.; Stern, D.J.; Cantwell, M.I.; Ling, L.C.,
Broccoli storage under low-oxygen atmosphere: Identification of higher boiling volatiles,
J. Agric. Food Chem., 1992, 40, 5, 850-852, https://doi.org/10.1021/jf00017a029
. [all data]
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),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D.,
Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines,
J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062
. [all data]
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,
J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517
. [all data]
Osorio, Duque, et al., 2002
Osorio, C.; Duque, C.; Suarez, M.; Salamanca, L.E.; Uruena, F.,
Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp,
J. Sep. Sci., 2002, 25, 3, 147-154, https://doi.org/10.1002/1615-9314(20020201)25:3<147::AID-JSSC147>3.0.CO;2-G
. [all data]
Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T.,
Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.),
J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951
. [all data]
Lee and Shibamoto, 2000
Lee, K.-G.; Shibamoto, T.,
Antioxidant properties of aroma compounds isolated from soybeans and mung beans,
J. Agric. Food Chem., 2000, 48, 9, 4290-4293, https://doi.org/10.1021/jf000442u
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Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger,
J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i
. [all data]
Kubec, Drhová, et al., 1998
Kubec, R.; Drhová, V.; Velísek, J.,
Thermal degradation of S-methylcysteine and its sulfoxide-important flavor precursors of Bassica and Allium vegetables,
J. Agric. Food Chem., 1998, 46, 10, 4334-4340, https://doi.org/10.1021/jf980379x
. [all data]
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]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
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Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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