1-Propanol, 3-mercapto-
- Formula: C3H8OS
- Molecular weight: 92.160
- IUPAC Standard InChI: InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
- IUPAC Standard InChIKey: SHLSSLVZXJBVHE-UHFFFAOYSA-N
- CAS Registry Number: 19721-22-3
- 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: 1-mercapto-3-propanol; 3-mercaptopropanol; 3-Mercapto-1-propanol; 3-Sulfanylpropan-1-ol
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IR Spectrum
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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: Coblentz Society, Inc.
Condensed Phase 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 | Copyright (C) 1987 by the 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 | DOW CHEMICAL COMPANY |
| Source reference | COBLENTZ NO. 8115 |
| Date | 1965/03/08 |
| Name(s) | 3-sulfanyl-1-propanol |
| State | LIQUID (NEAT) |
| Instrument | BECKMAN IR-9 (GRATING) |
| Instrument parameters | ORDER CHANGES: 670, 1200, 2000 CM-1 |
| Path length | CAPILLARY STRUCTURE VERIFIED BY NMR DATA SPECTRAL CONTAMINATION DUE TO H2O AROUND 1645 CM-1 |
| Resolution | 2 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| 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 | Chemical Concepts |
| NIST MS number | 161729 |
Gas Chromatography
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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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 798. | Kubec, Velísek, et al., 1997 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 3. min, 4. K/min, 240. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Sil 5 CB | 849. | Gros, Nizet, et al., 2011 | 50. m/0.32 mm/1.20 μm, Nitrogen; Program: 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) |
| Capillary | CP Sil 5 CB | 840. | Vermeulen and Collin, 2006 | 50. m/0.32 mm/1.2 μm; Program: 40 0C (4 min) 2 0C/min -> 132 0C 10 0C/min -> 250 0C (15 min) |
| Capillary | CP Sil 5 CB | 840. | Vermeulen, Lejeune, et al., 2006 | 50. m/0.32 mm/1.2 μm; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min) |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | FFAP | 1620. | Gros, Nizet, et al., 2011 | 25. m/0.32 mm/0.30 μm, Nitrogen; Program: 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) |
| Capillary | CP-Wax 58CB | 1665. | Vermeulen and Collin, 2006 | 25. m/0.32 mm/0.30 μm; Program: 40 0C (4 min) 2 0C/min -> 132 0C 10 0C/min -> 250 0C (15 min) |
| Capillary | FFAP | 1665. | Vermeulen, Lejeune, et al., 2006 | 25. m/0.32 mm/0.3 μm; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min) |
| Capillary | FFAP | 1665. | Vermeulen, Guyot-Declerck, et al., 2003 | 25. m/0.32 mm/0.3 μm; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(15min) |
References
Go To: Top, 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.
Kubec, Velísek, et al., 1997
Kubec, R.; Velísek, J.; Dolezal, M.; Kubelka, V.,
Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin,
J. Agric. Food Chem., 1997, 45, 9, 3580-3585, https://doi.org/10.1021/jf970071q
. [all data]
Gros, Nizet, et al., 2011
Gros, J.; Nizet, S.; Collin, S.,
Occurence of odorant polyfunctional thiols in the Super Alpha Tomahawk Hop cultivar. Comparison with the thiol-rich Nelson Sauvin bitter variety,
J. Agric. Food Chem., 2011, 59, 16, 8853-8865, https://doi.org/10.1021/jf201294e
. [all data]
Vermeulen and Collin, 2006
Vermeulen, C.; Collin, S.,
Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols,
Combinatorial Chem. High Throghput Screening, 2006, 9, 8, 583-590, https://doi.org/10.2174/138620706778249712
. [all data]
Vermeulen, Lejeune, et al., 2006
Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S.,
Occurrence of polyfunctional thiols in fresh lager beers,
J. Agric. Food Chem., 2006, 54, 14, 5061-5068, https://doi.org/10.1021/jf060669a
. [all data]
Vermeulen, Guyot-Declerck, et al., 2003
Vermeulen, C.; Guyot-Declerck, C.; Collin, S.,
Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues,
J. Agric. Food Chem., 2003, 51, 12, 3623-3628, https://doi.org/10.1021/jf0212340
. [all data]
Notes
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