Propane, 1-(methylthio)-
- Formula: C4H10S
- Molecular weight: 90.187
- IUPAC Standard InChI: InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
- IUPAC Standard InChIKey: ZOASGOXWEHUTKZ-UHFFFAOYSA-N
- CAS Registry Number: 3877-15-4
- 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: Sulfide, methyl propyl; Methyl propyl sulfide; 2-Thiapentane; 1-(Methylthio)propane; Methyl propyl sulphide; n-C3H7SCH3
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Gas phase ion energetics data
Go To: Top, 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 8.8 ± 0.15 | EI | Hobrock and Kiser, 1962 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CHS+ | 15.2 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | |
| CH2S+ | 14.1 ± 0.3 | ? | EI | Hobrock and Kiser, 1962 | |
| CH3+ | 16.6 ± 0.5 | ? | EI | Hobrock and Kiser, 1962 | |
| CH3S+ | 14.0 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | |
| CH4S+ | 10.5 ± 0.1 | ? | EI | Keyes and Harrson, 1968 | |
| CH5S+ | 10.2 ± 0.1 | ? | EI | Keyes and Harrson, 1968 | |
| C2H3+ | 15.8 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | |
| C2H5+ | 15.3 ± 0.5 | ? | EI | Hobrock and Kiser, 1962 | |
| C2H5S+ | 11.0 ± 0.1 | C2H5 | EI | Keyes and Harrson, 1968 | |
| C3H3+ | 18.4 ± 0.5 | ? | EI | Hobrock and Kiser, 1962 | |
| C3H5+ | 14.8 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | |
| C3H6+ | 12.5 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | |
| C3H7+ | 12.3 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | |
| C3H7S+ | 11.7 ± 0.2 | CH3 | EI | Hobrock and Kiser, 1962 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon M | 130. | 715. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
| Packed | Apiezon M | 60. | 706. | Mikhailova, Gren, et al., 1985 | Chromosorb WAW; Column length: 2.1 m |
| Packed | Apiezon M | 130. | 715. | Golovnya, Garbuzov, et al., 1976 | N2, Chromosorb W; Column length: 2.1 m |
| Packed | Apiezon M | 130. | 715. | Golovnya and Garbuzov, 1974 | N2, Chromosorb W; Column length: 2.1 m |
| Packed | Apiezon L | 110. | 718. | Martinu and Janák, 1970 | |
| Packed | Apiezon L | 130. | 723. | Martinu and Janák, 1970 | |
| Packed | Apiezon L | 150. | 727. | Martinu and Janák, 1970 |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Polyethylene Glycol | 130. | 951. | Golovnya, Garbuzov, et al., 1976 | N2, Chromosorb W; Column length: 2.1 m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 752. | Kim and Chung, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 2. K/min, 195. C @ 30. min |
| Capillary | DB-5 | 715. | Meynier, Novelli, et al., 1999 | 30. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 712. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
| Capillary | SPB-5 | 707. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
| Capillary | Polydimethyl siloxane | 714. | Spanier, Shahidi, et al., 2001 | Program: not specified |
| Capillary | Polydimethyl siloxanes | 705. | Zenkevich, 1998 | Program: not specified |
| Capillary | methyl silicone oil with 5% Igepal | 701. | Schultz, Flath, et al., 1988 | Column length: 150. m; Column diameter: 0.75 mm; Program: not specified |
| Capillary | methyl silicone oil with 5% Igepal | 702. | Schultz, Flath, et al., 1988 | Column length: 150. m; Column diameter: 0.75 mm; Program: not specified |
| Capillary | SE-52 | 717. | van Langenhove and Schamp, 1986 | Column length: 100. m; Column diameter: 0.50 mm; Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hobrock and Kiser, 1962
Hobrock, B.G.; Kiser, R.W.,
Electron impact spectroscopy of sulfur compounds. I. 2-Thiabutane, 2-thiapentane, and 2,3-dithiabutane,
J. Phys. Chem., 1962, 66, 1648. [all data]
Keyes and Harrson, 1968
Keyes, B.G.; Harrson, A.G.,
The fragmentation of aliphatic sulfur compounds by electron impact,
J. Am. Chem. Soc., 1968, 90, 5671. [all data]
Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.,
Gas chromatographic retention indices for sulphur(II)-containing organic substances,
J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]
Mikhailova, Gren, et al., 1985
Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V.,
Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol,
Nahrung, 1985, 29, 7, 671-680, https://doi.org/10.1002/food.19850290705
. [all data]
Golovnya, Garbuzov, et al., 1976
Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A.,
Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides,
Izv. Akad. Nauk Kaz. SSR Ser. Khim., 1976, 10, 2266-2270. [all data]
Golovnya and Garbuzov, 1974
Golovnya, R.V.; Garbuzov, V.G.,
Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography,
Izv. Akad. Nauk SSSR Ser. Khim., 1974, 7, 1519-1521. [all data]
Martinu and Janák, 1970
Martinu, V.; Janák, J.,
Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides,
J. Chromatogr., 1970, 52, 69-75, https://doi.org/10.1016/S0021-9673(01)96545-8
. [all data]
Kim and Chung, 2009
Kim, J.-S.; Chung, H.Y.,
GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit,
J. Korean Soc. Appl. Biol. Chem., 2009, 52, 5, 516-524, https://doi.org/10.3839/jksabc.2009.088
. [all data]
Meynier, Novelli, et al., 1999
Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G.,
Volatile compounds of commercial Milano salami,
Meat Sci., 1999, 51, 2, 175-183, https://doi.org/10.1016/S0309-1740(98)00122-3
. [all data]
Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S.,
Changes in volatile compounds during fermentation of nham (Thai fermented sausage),
Int. Food Res. J., 2009, 16, 391-414. [all data]
Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L.,
Characterization of volatile effluents of livestock buildings by solid-phase microextraction,
Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349
. [all data]
Spanier, Shahidi, et al., 2001
Spanier, A.M.; Shahidi, F.; Par; iment, T.H.; Mussinan, C.,
Food Flavors and Chemistry. Advances of the New Millenium, Royal Soc. Chem., 2001, 666. [all data]
Zenkevich, 1998
Zenkevich, I.G.,
The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds,
Zh. Anal. Khim. (Rus.), 1998, 53, 1, 43-49. [all data]
Schultz, Flath, et al., 1988
Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E.,
Coyote estrous urine volatiles,
J. Chem. Ecol., 1988, 14, 2, 701-712, https://doi.org/10.1007/BF01013917
. [all data]
van Langenhove and Schamp, 1986
van Langenhove, H.; Schamp, N.,
Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety,
J. Chromatogr., 1986, 351, 65-75, https://doi.org/10.1016/S0021-9673(01)83473-7
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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