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2-Pentanone, 3-methyl-

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1333.734.8Hu, Lu, et al., 2006 
CapillaryHP-1110.738.96Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-130.732.26Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-150.733.49Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-170.734.94Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-190.736.84Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-1110.739.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-150.734.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-170.735.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-190.737.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.1054.3Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax50.1033.9Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax70.1040.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax90.1047.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1023.Tressl, Friese, et al., 1978He, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 70. C; Tend: 190. C
CapillaryCarbowax 20M1005.Tressl, Friese, et al., 1978, 2He, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 70. C; Tend: 190. C

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

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Column type Active phase I Reference Comment
CapillaryCP-Sil 8CB-MS752.Hierro, de la Hoz, et al., 200460. m/0.25 mm/0.25 «mu»m, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
CapillaryDB-5750.0Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillarySPB-1738.Larráyoz, Addis, et al., 200130. m/0.32 mm/4. «mu»m, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min
CapillaryBPX-5762.Aaslyng, Elmore, et al., 199850. m/0.32 mm/0.50 «mu»m, He, 4. K/min; Tstart: 40. C; Tend: 280. C
CapillarySPB-5751.Verdier-Metz., Coulon, et al., 199860. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 3. K/min, 200. C @ 2. min

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

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Column type Active phase I Reference Comment
CapillaryDB-1736.Place, Imhof, et al., 200360. m/0.32 mm/1. «mu»m, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min)
CapillaryBPX-5760.Owens J.D., Allagheny N., et al., 199750. m/0.32 mm/0.5 «mu»m, He; Program: OC => 60C/min => 60C(5min) => 4C/min => 250C(20min)

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

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Column type Active phase I Reference Comment
CapillaryZB-Wax1067.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 52CB1011.Alasalvar, Taylor, et al., 200560. m/0.25 mm/0.25 «mu»m, 35. C @ 4. min, 3. K/min; Tend: 203. C
CapillaryDB-Wax1016.Shimoda, Peralta, et al., 199660. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 50. C; Tend: 230. C
CapillarySupelcowax-101016.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101019.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

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

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1013.Alasalvar, Shahidi, et al., 200360. m/0.25 mm/0.25 «mu»m, He; Program: 40C => 5C/min => 60C => 2.5C/min => 155C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.734.Amboni, Junkes, et al., 2002 
PackedApieson L120.727.Kurdina, Markovich, et al., 1969not specified, not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOptima-5 MS743.Goeminne, Vandendriessche, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium, 35. C @ 3. min, 10. K/min, 250. C @ 5. min
CapillaryBPX-5759.Diaz and Kite, 20025. K/min; Tstart: 40. C; Tend: 260. C
CapillaryHP-5752.García, Martín, et al., 200060. m/0.32 mm/1. «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 240. C
CapillaryDB-5753.Meynier, Novelli, et al., 199930. m/0.32 mm/1. «mu»m, 40. C @ 5. min, 3. K/min; Tend: 200. C
CapillaryHP-5750.Larsen and Frisvad, 199535. C @ 2. min, 6. K/min; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5 MS759.Nance and Setzer, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C
CapillaryDB-1750.Xu, Tang, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryMethyl Silicone735.Feng and Mu, 2007Program: not specified
CapillaryHP-5747.Thierry, Maillard, et al., 200560. m/0.32 mm/1. «mu»m; Program: not specified
CapillaryHP-1734.Junkes, Amboni, et al., 2004Program: not specified
CapillaryPolydimethyl siloxane734.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone735.Estrada and Gutierrez, 1999Program: not specified
CapillaryPolydimethyl siloxanes748.Zenkevich and Chupalov, 1996Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryTC-Wax1014.Suhardi, Suzuki, et al., 200260. m/0.25 mm/0.25 «mu»m, He, 40. C @ 10. min, 3. K/min, 230. C @ 10. min

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySOLGel-Wax1019.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax1016.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillarySupelcowax 101022.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillaryInnowax1034.Junkes, Amboni, et al., 2004Program: not specified
CapillarySupelcowax 101013.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 «mu»m, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min)
CapillarySupelcowax 101020.Castioni and Kapetanidis, 199660. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Hu, Lu, et al., 2006
Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 2006, 19, 3, 243-247, https://doi.org/10.1360/cjcp2006.19(3).243.5 . [all data]

Héberger, Görgényi, et al., 2002
Héberger, K.; Görgényi, M.; Kowalska, T., Temperature dependence of Kováts indices in gas chromatography revisited, J. Chromatogr. A, 2002, 973, 1-2, 135-142, https://doi.org/10.1016/S0021-9673(02)01198-6 . [all data]

Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M., Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 1999, 845, 1-2, 21-31, https://doi.org/10.1016/S0021-9673(99)00323-4 . [all data]

Tressl, Friese, et al., 1978
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 1978, 26, 6, 1422-1426, https://doi.org/10.1021/jf60220a037 . [all data]

Tressl, Friese, et al., 1978, 2
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 1978, 26, 6, 1426-1430, https://doi.org/10.1021/jf60220a036 . [all data]

Hierro, de la Hoz, et al., 2004
Hierro, E.; de la Hoz, L.; Ordóñez, J.A., Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species, Food Chem., 2004, 85, 4, 649-657, https://doi.org/10.1016/j.foodchem.2003.07.001 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3 . [all data]

Aaslyng, Elmore, et al., 1998
Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 1998, 46, 12, 5225-5231, https://doi.org/10.1021/jf9806816 . [all data]

Verdier-Metz., Coulon, et al., 1998
Verdier-Metz., I.; Coulon, J.-B.; PPradel, P.; Viallon, C.; Berdague, J.-L., Effect of forage conservation (hay or silage) and cow breed on the coagulation properties of milks and on the characteristics of ripened cheeses, J. Dairy Res., 1998, 65, 1, 9-21, https://doi.org/10.1017/S0022029997002616 . [all data]

Place, Imhof, et al., 2003
Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 2003, 94, 192-211. [all data]

Owens J.D., Allagheny N., et al., 1997
Owens J.D.; Allagheny N.; Kipping G.; Ames J.M., Formation of volatile compounds during Bacillus subtilis fermentation of soya beans, J. Sci. Food Agric., 1997, 74, 1, 132-140, https://doi.org/10.1002/(SICI)1097-0010(199705)74:1<132::AID-JSFA779>3.0.CO;2-8 . [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]

Alasalvar, Taylor, et al., 2005
Alasalvar, C.; Taylor, K.D.A.; Shahidi, F., Comparison of volatiles of cultured and wild sea bream (Sparus aurata) during storage in ice by dynamic headspace analysis/gas chromatography-mass spectrometry, J. Agric. Food Chem., 2005, 53, 7, 2616-2622, https://doi.org/10.1021/jf0483826 . [all data]

Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u . [all data]

Tanchotikul and Hsieh, 1989
Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 1989, 54, 6, 1515-1520, https://doi.org/10.1111/j.1365-2621.1989.tb05149.x . [all data]

Alasalvar, Shahidi, et al., 2003
Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 2003, 51, 17, 5067-5072, https://doi.org/10.1021/jf0300846 . [all data]

Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F., Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method, J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3 . [all data]

Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [all data]

Goeminne, Vandendriessche, et al., 2012
Goeminne, P.C.; Vandendriessche, T.; Van Eldere, J.; Nicolai, B.M.; Hertog, M.L.; Dupont, L.J., Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis, Respiratory Res., 2012, 13, 87, 1-9. [all data]

Diaz and Kite, 2002
Diaz, A.; Kite, G.C., A comparison of the pollination ecology of Arum maculatum and A. italicum in England, Watsonia, 2002, 24, 171-181. [all data]

García, Martín, et al., 2000
García, C.; Martín, A.; Timón, M.L.; Córdoba, J.J., Microbial populations and volatile compounds in the 'bone taint' spoilage of dry cured ham, Lett. Appl. Microbiol., 2000, 30, 1, 61-66, https://doi.org/10.1046/j.1472-765x.2000.00663.x . [all data]

Meynier, Novelli, et al., 1999
Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G., Volatile compounds of commercial Milano salami, Meat Sci., 1999, 51, 2, 175-183, https://doi.org/10.1016/S0309-1740(98)00122-3 . [all data]

Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2 . [all data]

Nance and Setzer, 2011
Nance, M.R.; Setzer, W.N., Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing, J. of Brewing and Distilling, 2011, 2, 2, 16-22. [all data]

Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y., Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods, Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h . [all data]

Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]

Thierry, Maillard, et al., 2005
Thierry, A.; Maillard, M.-B.; Bonnarme, P.; Roussel, E., The addition of Propionibacterium freudenreichii to raclette cheese induces biochemical changes and enhances flavor development, J. Agric. Food Chem., 2005, 53, 10, 4157-4165, https://doi.org/10.1021/jf0481195 . [all data]

Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005 . [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0 . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Suhardi, Suzuki, et al., 2002
Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 2002, 50, 26, 7627-7633, https://doi.org/10.1021/jf020620e . [all data]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010 . [all data]

Castioni and Kapetanidis, 1996
Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 1996, 64, 83-91. [all data]


Notes

Go To: Top, Gas Chromatography, References