3,5-dimethyl-1,2-dithiolan-4-one

Formula: C₅H₈OS₂
Molecular weight: 148.246
IUPAC Standard InChI: InChI=1S/C5H8OS2/c1-3-5(6)4(2)8-7-3/h3-4H,1-2H3
IUPAC Standard InChIKey: DYTKSLFUSUKZJN-UHFFFAOYSA-N
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:
- 1,2-Dithiolan-4-one, 3,5-dimethyl, #1 (E or Z)
- 1,2-Dithiolan-4-one, 3,5-dimethyl, #2 (E or Z)
Stereoisomers:
- trans -3,5-dimethyl-1,2-dithiolan-4-one
- cis -3,5-dimethyl-1,2-dithiolan-4-one
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Gas Chromatography

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	DB-5	1115.	Methven L., Tsoukka M., et al., 2007	60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min
Capillary	DB-5	1124.	Methven L., Tsoukka M., et al., 2007	60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min
Capillary	BP-5	1098.	Whitfield and Mottram, 2001	4. K/min; Column length: 50. m; Column diameter: 0.32 mm; T_start: 60. C; T_end: 250. C
Capillary	DB-5	1098.	Madruga and Mottram, 1998	30. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
Capillary	DB-5	1111.	Madruga and Mottram, 1998	30. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1124.	Parker, Hassell, et al., 2000	50. m/0.32 mm/0.5 μm, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C
Capillary	DB-5	1134.	Parker, Hassell, et al., 2000	50. m/0.32 mm/0.5 μm, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	1568.	Madruga and Mottram, 1998	50. m/0.32 mm/0.21 μm; Program: 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min)
Capillary	CP-Wax 52CB	1597.	Madruga and Mottram, 1998	50. m/0.32 mm/0.21 μm; Program: 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min)

References

Go To: Top, Gas Chromatography, Notes

Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 2007, 55, 4, 1427-1436, https://doi.org/10.1021/jf0625611 . [all data]

Whitfield and Mottram, 2001
Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 2001, 49, 2, 816-822, https://doi.org/10.1021/jf0008644 . [all data]

Madruga and Mottram, 1998
Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 1998, 9, 3, 261-271, https://doi.org/10.1590/S0103-50531998000300010 . [all data]

Parker, Hassell, et al., 2000
Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 2000, 48, 8, 3497-3506, https://doi.org/10.1021/jf991302r . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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