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2-Acetyl-5-methylthiophene

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Phase change data

Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil505.7KN/AWeast and Grasselli, 1989BS
Tboil505. - 506.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus298.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Deltavap62.0 ± 2.6kJ/molCRibeiro da Silva and Santos, 2008AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
372.20.01Weast and Grasselli, 1989BS
371. - 373.0.01Buckingham and Donaghy, 1982BS

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 133919

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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

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Column type Active phase I Reference Comment
CapillaryBP-51157.Whitfield and Mottram, 20014. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 60. C; Tend: 250. C
CapillaryBP-51157.Whitfield and Mottram, 1999He, 60. C @ 5. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 250. C
CapillaryDB-51145.Madruga and Mottram, 199830. m/0.32 mm/1. «mu»m, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
CapillaryOV-1011123.Misharina, Golovnya, et al., 199250. m/0.31 mm/0.5 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11130.Zhang and Ho, 199160. m/0.25 mm/0.25 «mu»m, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C

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

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1874.Madruga and Mottram, 199850. m/0.32 mm/0.21 «mu»m; 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
CapillaryHP-51197.Kubec, Velísek, et al., 199730. m/0.25 mm/0.25 «mu»m, 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
CapillarySE-301185.Vinogradov, 2004Program: not specified
CapillaryMethyl Silicone1170.Misharina, 1995Program: not specified
CapillaryMethyl Silicone1174.Misharina, 1995Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-Innowax1914.Kubec, Velísek, et al., 199730. m/0.25 mm/0.5 «mu»m, N2, 40. C @ 3. min, 4. K/min; Tend: 190. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1836.Vinogradov, 2004Program: not specified

References

Go To: Top, Phase change data, IR Spectrum, 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.

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Ribeiro da Silva and Santos, 2008
Ribeiro da Silva, Manuel A.V.; Santos, Ana Filipa L.O.M., Experimental thermochemical study of the three methyl substituted 2-acetylthiophene isomers, The Journal of Chemical Thermodynamics, 2008, 40, 8, 1309-1313, https://doi.org/10.1016/j.jct.2008.03.008 . [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]

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

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References