2-Acetyl-5-methylthiophene

Formula: C₇H₈OS
Molecular weight: 140.203
IUPAC Standard InChI: InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
IUPAC Standard InChIKey: YOSDTJYMDAEEAZ-UHFFFAOYSA-N
CAS Registry Number: 13679-74-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Methyl 5-methyl-2-thienyl ketone; Ethanone, 1-(5-methyl-2-thienyl)-; Ketone, methyl 5-methyl-2-thienyl; 2-Methyl-5-acetylthiophene; 1-(5-Methyl-2-thienyl)ethanone; 5-Methyl-2-acetylthiophene; Thiophene, 2-acetyl-5-methyl; 1-(5-methyl-2-thienyl)ethan-1-one
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

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

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Column type	Active phase	I	Reference	Comment
Capillary	BP-5	1157.	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	BP-5	1157.	Whitfield and Mottram, 1999	He, 60. C @ 5. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; T_end: 250. C
Capillary	DB-5	1145.	Madruga and Mottram, 1998	30. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
Capillary	OV-101	1123.	Misharina, Golovnya, et al., 1992	50. m/0.31 mm/0.5 μm, He, 4. K/min; T_start: 50. C; T_end: 250. C
Capillary	DB-1	1130.	Zhang and Ho, 1991	60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; T_start: 40. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	1874.	Madruga and Mottram, 1998	50. m/0.32 mm/0.21 μm; Program: 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1197.	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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1185.	Vinogradov, 2004	Program: not specified
Capillary	Methyl Silicone	1170.	Misharina, 1995	Program: not specified
Capillary	Methyl Silicone	1174.	Misharina, 1995	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-Innowax	1914.	Kubec, Velísek, et al., 1997	30. m/0.25 mm/0.5 μm, N2, 40. C @ 3. min, 4. K/min; T_end: 190. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1836.	Vinogradov, 2004	Program: not specified

References

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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]

Whitfield and Mottram, 1999
Whitfield, F.B.; Mottram, D.S., Investigation of the reaction between 4-hydroxy-5-methyl-3(2H)-furanone and cysteine or hydrogen sulfide at pH 4.5, J. Agric. Food Chem., 1999, 47, 4, 1626-1634, https://doi.org/10.1021/jf980980v . [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]

Misharina, Golovnya, et al., 1992
Misharina, T.A.; Golovnya, R.V.; Artamonova, M.P.; Zhuravskaya, N.K., Identification of volatile components of a model system with meat aroma, Zh. Anal. Khim., 1992, 47, 850-857. [all data]

Zhang and Ho, 1991
Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 1991, 39, 4, 760-763, https://doi.org/10.1021/jf00004a029 . [all data]

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]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Misharina, 1995
Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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