CH3CH2CH2SCH2CH=CH2

Formula: C₆H₁₂S
Molecular weight: 116.224
IUPAC Standard InChI: InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
IUPAC Standard InChIKey: JMLIYQJQKZYHDQ-UHFFFAOYSA-N
CAS Registry Number: 27817-67-0
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: Allyl-n-propyl sulfide; Allyl propyl sulfide; 1-Propene, 3-(propylthio)-; Propyl allyl sulfide; Sulfide, allyl propyl; n-Propyl allyl sulfide; Allyl(propyl)sulfane; 4-thia-1-heptene; 2-propenyl propyl sulfide; 3-(propylthio)propene
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Gas Chromatography

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.	870.	Garbuzov, Misharina, et al., 1985	He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
Packed	Apiezon M	130.	870.	Golovnya, Misharina, et al., 1978	Chromosorb W, AW-DMCS; Column length: 2.1 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	875.	Mahattanatawee K., Perez-Cacho P.R., et al., 2007	30. m/0.32 mm/0.5 μm, He, 7. K/min, 265. C @ 5. min; T_start: 40. C
Capillary	OV-1	858.	Schreyen, Dirinck, et al., 1976	N2, 1. K/min; Column length: 183. m; T_start: 0. C; T_end: 230. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	872.	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
Capillary	SPB-1	825.	Mochizuki, Yamamoto, et al., 1998	30. m/0.32 mm/4.0 μm, N2; Program: 40 0C (10 min), 2 0C/min to 180 0C, 25 0C/min to 250 0C (5 min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1099.	Mahattanatawee K., Perez-Cacho P.R., et al., 2007	30. m/0.32 mm/0.5 μm, He, 7. K/min, 240. C @ 5. min; T_start: 40. C
Capillary	HP-Innowax	1137.	Storsberg, Schulz, et al., 2004	60. m/0.25 mm/0.5 μm, H2, 10. K/min; T_start: 35. C; T_end: 220. C
Capillary	DB-Wax	1099.	Cha, Kim, et al., 1998	60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min
Capillary	CP-Wax 52CB	1086.	Yu, Wu, et al., 1993	50. m/0.32 mm/0.25 μm, H2, 40. C @ 10. min, 1.5 K/min, 200. C @ 60. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	899.	Yu, Wu, et al., 1994	60. m/0.25 mm/1.0 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min

References

Go To: Top, Gas Chromatography, Notes

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]

Golovnya, Misharina, et al., 1978
Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 1978, 11, 2266-2270. [all data]

Mahattanatawee K., Perez-Cacho P.R., et al., 2007
Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R., Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection, J. Agric. Food Chem., 2007, 55, 5, 1939-1944, https://doi.org/10.1021/jf062925p . [all data]

Schreyen, Dirinck, et al., 1976
Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 1976, 24, 2, 336-341, https://doi.org/10.1021/jf60204a056 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Mochizuki, Yamamoto, et al., 1998
Mochizuki, E.; Yamamoto, T.; Komiyama, Y.; Nakazawa, H., Identification of allium products using flame photometric detection gas chromatography and distribution patterns of volatile sulfur compounds, J. Agric. Food Chem., 1998, 46, 12, 5170-5176, https://doi.org/10.1021/jf9803076 . [all data]

Storsberg, Schulz, et al., 2004
Storsberg, J.; Schulz, H.; Keusgen, M.; Tannous, F.; Dehmer, K.J.; Joachim Keller, E.R., Chemical characterization of interspecific hybrids between Allium cepa L. and Allium kermesinum Rchb., J. Agric. Food Chem., 2004, 52, 17, 5499-5505, https://doi.org/10.1021/jf049684a . [all data]

Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991 . [all data]

Yu, Wu, et al., 1993
Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds of deep-oil fried, microwave-heated, and oven-baked garlic slices, J. Agric. Food Chem., 1993, 41, 5, 800-805, https://doi.org/10.1021/jf00029a023 . [all data]

Yu, Wu, et al., 1994
Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 1994, 42, 4, 1005-1009, https://doi.org/10.1021/jf00040a032 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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