1-Propene, 1-(methylthio)-, (E)-
- Formula: C4H8S
- Molecular weight: 88.171
- IUPAC Standard InChI: InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3+
- IUPAC Standard InChIKey: YJOGCMRDEUBRJD-ONEGZZNKSA-N
- CAS Registry Number: 42848-06-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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- Stereoisomers:
- Other names: (1E)-1-(Methylsulfanyl)-1-propene
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Reaction thermochemistry data
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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Individual Reactions
=
By formula: C4H8S = C4H8S
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.3 ± 0.1 | kcal/mol | Eqk | Kimmelma, 1988 | liquid phase; solvent: DMSO; NMR |
=
By formula: C4H8S = C4H8S
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 0.48 ± 0.1 | kcal/mol | Eqk | Virtanen, 1986 | liquid phase; solvent: THF; NMR |
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 | R.G.GILLIS DEPT. OF SUPPLY, ASCOT VALE, AUSTRALIA |
| NIST MS number | 26402 |
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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 726. | Kuo and Ho, 1992 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 40. C; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5 | 684. | Shivashankar, Roy, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (2 min) 3 0C/min -> 200 0C (3 min) 10 0C/min -> 220 0C (8 min) |
| Capillary | VF-5 | 678. | Shivashankar, Roy, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
References
Go To: Top, Reaction thermochemistry data, 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.
Kimmelma, 1988
Kimmelma, R.,
Structure-stability relationships in vinyl sulfides. III. Stabilization caused by different alkylthio and phenylthio groups attached to an olefinic double bond,
Acta Chem. Scand., 1988, 42, 550-555. [all data]
Virtanen, 1986
Virtanen, R.,
Structure-stability relationships in vinyl sulfides. I. On the stable conformations of vinyl sulfides,
Acta Chem. Scand., 1986, 40, 313-327. [all data]
Kuo and Ho, 1992
Kuo, M.-C.; Ho, C.-T.,
Volatile constituents of the solvent extracts of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (A. fistulosum L. variety caepitosum),
J. Agric. Food Chem., 1992, 40, 10, 1906-1910, https://doi.org/10.1021/jf00022a036
. [all data]
Shivashankar, Roy, et al., 2012
Shivashankar, S.; Roy, T.K.; Moorthy, P.N.R.,
Headspace solid phase micro extraction and GC/MS analysis of the volatile components in seed and cake of Azadirachta indica A. juss,
Chem. Bull. of Politechnika Univ. Timisoara, Romania, 2012, 57(71), 1, 1-6. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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