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5-Methyl-2-thiophenecarboxaldehyde

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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
Deltavap13.8 ± 0.31kcal/molCRibeiro da Silva and Santos, 2008AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
387.20.033Weast and Grasselli, 1989BS

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.


Mass spectrum (electron ionization)

Go To: Top, Phase change data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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
NIST MS number 342379

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

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

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Column type Active phase Temperature (C) I Reference Comment
CapillarySPB-1100.1088.Misharina, Beletsky, et al., 199460. m/0.32 mm/0.25 «mu»m
CapillarySE-30100.1085.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 «mu»m, He
CapillaryOV-101100.1087.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 «mu»m, He

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 40M100.1735.Golovnya, Misharina, et al., 199250. m/0.32 mm/0.25 «mu»m, He

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51135.Methven L., Tsoukka M., et al., 200760. m/0.32 mm/1. «mu»m, 40. C @ 2. min, 4. K/min, 260. C @ 10. min
CapillaryDB-11077.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 «mu»m, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryDB-11078.Rochat S., de Saint Laumer J.Y., et al., 200720. m/0.18 mm/0.18 «mu»m, 60. C @ 3. min, 8. K/min, 220. C @ 5. min
CapillaryCP Sil 8 CB1110.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryDB-51112.Dreher, Rouseff, et al., 200360. m/0.25 mm/0.25 «mu»m, He, 7. K/min; Tstart: 40. C; Tend: 275. C
CapillaryBPX-51116.Bredie, Mottram, et al., 200250. m/0.32 mm/0.5 «mu»m, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
CapillaryBPX-51141.Ames, Guy, et al., 200150. m/0.32 mm/0.5 «mu»m, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min
CapillaryBPX-51111.Oruna-Concha, Duckham, et al., 200150. m/0.32 mm/0.25 «mu»m, He, 35. C @ 3. min, 4. K/min, 250. C @ 10. min
CapillaryBPX-51104.Oruna-Concha, Duckham, et al., 200150. m/0.32 mm/0.25 «mu»m, He, 35. C @ 3. min, 4. K/min, 250. C @ 10. min
CapillaryBP-51124.Whitfield and Mottram, 20014. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 60. C; Tend: 250. C
CapillaryBP-51124.Whitfield and Mottram, 1999He, 60. C @ 5. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 250. C
CapillaryDB-51118.Madruga and Mottram, 199830. m/0.32 mm/1. «mu»m, 60. C @ 5. min, 4. K/min, 250. C @ 20. min
CapillarySPB-11082.Misharina, Beletsky, et al., 199460. m/0.32 mm/0.25 «mu»m, 8. K/min; Tstart: 50. C; Tend: 200. C
CapillarySE-301082.Misharina, Golovnya, et al., 199450. m/0.32 mm/0.25 «mu»m, He, 8. K/min; Tstart: 50. C; Tend: 250. C
CapillaryOV-1011087.Misharina, Golovnya, et al., 199350. m/0.32 mm/0.5 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011087.Golovnya, Misharina, et al., 199260. m/0.25 mm/0.50 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1011060.Misharina, Golovnya, et al., 199250. m/0.31 mm/0.5 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11089.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, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51117.Parker, Hassell, et al., 200050. m/0.32 mm/0.5 «mu»m, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C
CapillaryBPX-51109.Bredie, Mottram, et al., 199850. m/0.32 mm/0.5 «mu»m, He; Program: OC (5min) => 60C/min => 60C(5min) => 4C/min => 250C
CapillarySE-541125.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 «mu»m, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min)
CapillarySE-541125.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 «mu»m, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryZB-Wax1767.Ledauphin, Basset, et al., 200630. m/0.25 mm/0.15 «mu»m, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min
CapillaryCP-Wax 52CB1765.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB1782.Mahadevan and Farmer, 200660. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryZB-Wax1767.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 «mu»m, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min
CapillaryDB-Wax1785.Dreher, Rouseff, et al., 200330. m/0.25 mm/0.5 «mu»m, 7. K/min; Tstart: 40. C; Tend: 275. C
CapillaryCP-Wax 52CB1797.Liu, Yang, et al., 2001H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 200. C
CapillaryCarbowax 40M1739.Golovnya, Misharina, et al., 199250. m/0.32 mm/0.25 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 200. C
CapillaryCP-WAX 57CB1780.Whitfield, Mottram, et al., 1988He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-WAX 57CB1781.Whitfield, Mottram, et al., 1988He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1783.Madruga and Mottram, 199850. m/0.32 mm/0.21 «mu»m; Program: 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min)
CapillaryFFAP1744.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 «mu»m, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min)
CapillaryFFAP1744.Hofmann and Schieberle, 199730. m/0.32 mm/0.25 «mu»m, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-11095.Tai and Ho, 199860. m/0.32 mm/1.0 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 280. C
CapillaryDB-11129.Yu and Ho, 199560. m/0.25 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-11062.Yu, Wu, et al., 199460. m/0.25 mm/1.0 «mu»m, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-11132.Yu, Wu, et al., 1994, 260. m/0.25 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min, 260. C @ 60. min
CapillaryDB-11077.Guntert, Brüning, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 220. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1128.Xu, He, et al., 2010Program: 40 0C 20 0C/min -> 60 0C (5 min) 4 0C/min -> 250 0C
CapillaryMethyl Silicone1086.Misharina, 1995Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryAT-Wax1755.Kiss, Csoka, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C
CapillaryDB-Wax1759.Guntert, Brüning, et al., 199060. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 220. C

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.

Ribeiro da Silva and Santos, 2008
Ribeiro da Silva, Manuel A.V.; Santos, Ana Filipa L.O.M., Energetics of thiophenecarboxaldehydes and some of its alkyl derivatives, The Journal of Chemical Thermodynamics, 2008, 40, 6, 917-923, https://doi.org/10.1016/j.jct.2008.02.004 . [all data]

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]

Misharina, Beletsky, et al., 1994
Misharina, T.A.; Beletsky, I.V.; Golovnya, R.V., Chromatographic and IR characteristics of methyl-, formyl-, and acetyl-substituted furans and thiophenes, Russ. Chem. Bull. (Engl. Transl.), 1994, 43, 1, 64-69, https://doi.org/10.1007/BF00699137 . [all data]

Golovnya, Misharina, et al., 1992
Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 1992, 34, 9/10, 497-501, https://doi.org/10.1007/BF02290243 . [all data]

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]

Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039 . [all data]

Mahadevan and Farmer, 2006
Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 2006, 54, 19, 7242-7250, https://doi.org/10.1021/jf061102x . [all data]

Dreher, Rouseff, et al., 2003
Dreher, J.G.; Rouseff, R.L.; Naim, M., GC-olfactometric characterization of aroma volatiles from the thermal degradation of thiamin in model orange juice, J. Agric. Food Chem., 2003, 51, 10, 3097-3102, https://doi.org/10.1021/jf034023j . [all data]

Bredie, Mottram, et al., 2002
Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 2002, 50, 5, 1118-1125, https://doi.org/10.1021/jf0111662 . [all data]

Ames, Guy, et al., 2001
Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 2001, 49, 4, 1885-1894, https://doi.org/10.1021/jf0012547 . [all data]

Oruna-Concha, Duckham, et al., 2001
Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 2001, 49, 5, 2414-2421, https://doi.org/10.1021/jf0012345 . [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., 1994
Misharina, T.A.; Golovnya, R.V.; Strashnenko, E.S.; Medvedeva, I.B., Sorbtion-structural mass-spectrometric characteristics of volatile components of model systems and flavor compounds with meat odor, Zh. Anal. Khim., 1994, 49, 7, 722-728. [all data]

Misharina, Golovnya, et al., 1993
Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1993, 42, 7, 1167-1170, https://doi.org/10.1007/BF00701998 . [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]

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]

Bredie, Mottram, et al., 1998
Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Aroma volatiles generated during extrusion cooking of maize flour, J. Agric. Food Chem., 1998, 46, 4, 1479-1487, https://doi.org/10.1021/jf9708857 . [all data]

Hofmann and Schieberle, 1997
Hofmann, T.; Schieberle, P., Identification of potent aroma compounds in thermally treated mixtures of glucose/cysteine and rhamnose/cysteine using aroma extract dilution techniques, J. Agric. Food Chem., 1997, 45, 3, 898-906, https://doi.org/10.1021/jf960456t . [all data]

Ledauphin, Basset, et al., 2006
Ledauphin, J.; Basset, B.; Cohen, S.; Payot, T.; Barillier, D., Identification of trace volatile compounds in freshly distilled Calvados and Cognac: Carbonyl and sulphur compounds, J. Food Comp. Anal., 2006, 19, 1, 28-40, https://doi.org/10.1016/j.jfca.2005.03.001 . [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Liu, Yang, et al., 2001
Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 2001, 81, 15, 1547-1552, https://doi.org/10.1002/jsfa.978 . [all data]

Whitfield, Mottram, et al., 1988
Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 1988, 42, 3, 261-272, https://doi.org/10.1002/jsfa.2740420309 . [all data]

Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t . [all data]

Yu and Ho, 1995
Yu, T.-H.; Ho, C.-T., Volatile compounds generated from thermal reaction of methionine and methionine sulfoxide with or without glucose, J. Agric. Food Chem., 1995, 43, 6, 1641-1646, https://doi.org/10.1021/jf00054a043 . [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]

Yu, Wu, et al., 1994, 2
Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 1994, 51, 3, 281-286, https://doi.org/10.1016/0308-8146(94)90028-0 . [all data]

Guntert, Brüning, et al., 1990
Guntert, M.; Brüning, J.; Emberger, R.; Köpsel, Ml; Kuhn, W.; Thielmann, T.; Werkhoff, P., Identification and formation of some selected sulfur-containing flavor compounds in various meat model systems, J. Agric. Food Chem., 1990, 38, 11, 2027-2041, https://doi.org/10.1021/jf00101a007 . [all data]

Xu, He, et al., 2010
Xu, H.; He, W.; Liu, X.; Gao, Y., Effect of pressure on the Maillard reaction between ribose and cysteine in supercritical carbon dioxide, Czech J. Food Sci., 2010, 28, 3, 192-201. [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]

Kiss, Csoka, et al., 2011
Kiss, M.; Csoka, M.; Gyorfi, J.; Korany, K., Comparison of the fragrance constituents of Tuber aestivium and Tuber Brumale gathered in Hungary, J. Appl. Botany Food Quality, 2011, 84, 102-110. [all data]


Notes

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