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4-Heptanone

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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-1333.853.4Hu, Lu, et al., 2006 
CapillaryHP-1110.855.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-150.852.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-170.853.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-190.854.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillarySE-30100.859.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-30110.860.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-3080.859.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
CapillarySE-3090.859.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. «mu»m, He
PackedSqualane80.817.Fernández-Sánchez, García-Domínguez, et al., 1987H2
PackedApiezon L120.837.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.851.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L130.833.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L190.838.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5860.Mahmood, Kaul, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 50. C @ 5. min, 3. K/min, 280. C @ 25. min

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.1157.1Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax50.1139.4Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax70.1145.0Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax90.1151.1Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryPEG-20M80.1120.8Orav, Kuningas, et al., 199450. m/0.2 mm/0.13 «mu»m, He
CapillaryPEG-20M80.1131.9Orav, Kuningas, et al., 199450. m/0.2 mm/0.19 «mu»m, He
CapillaryPEG-20M80.1135.5Orav, Kuningas, et al., 199450. m/0.2 mm/0.22 «mu»m, He

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS869.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS872.Bonaiti, Irlinger, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 5C(8min) => 3C/min => 20C => 10C/min => 150C(10min)
CapillaryCP-Sil 8CB-MS874.Elmore, Mottram, et al., 200060. m/0.25 mm/0.25 «mu»m, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.852.Amboni, Junkes, et al., 2002 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101851.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 «mu»m, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
CapillarySPB-5873.Sivadier, Ratel, et al., 200960. m/0.32 mm/1.00 «mu»m, 40. C @ 5. min, 3. K/min, 230. C @ 10. min
CapillaryHP-5871.Isidorov, Purzynska, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 3. K/min; Tend: 200. C
CapillarySPB-5871.Sebastian, Viallon-Fernandez, et al., 200360. m/0.32 mm/1.0 «mu»m, Helium, 3. K/min; Tstart: 30. C; Tend: 230. C
CapillaryHP-5873.Larsen and Frisvad, 199535. C @ 2. min, 6. K/min; Tend: 200. C
CapillaryOV-1848.Guan, Zheng, et al., 199250. m/0.32 mm/0.52 «mu»m, H2, 1. K/min; Tstart: 30. C
CapillaryOV-101857.Anker, Jurs, et al., 19902. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryDB-1850.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryDB-5878.Miyazaki, Plotto, et al., 201160. m/0.25 mm/1.00 «mu»m, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
CapillaryMethyl Silicone853.Feng and Mu, 2007Program: not specified
CapillaryMethyl Silicone855.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 «mu»m, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryMethyl Silicone868.Hadorn, Eberhard, et al., 2005Program: not specified
CapillaryHP-1852.Junkes, Amboni, et al., 2004Program: not specified
CapillarySE-30853.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxane852.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone853.Estrada and Gutierrez, 1999Program: not specified
CapillaryHP-5877.Timón, Ventanas, et al., 199850. m/0.32 mm/0.52 «mu»m, He; Program: 35 0C 10 0C/min -> 200 0C (20 min) 5 0C/min -> 230 0C (50 min)
CapillarySPB-1857.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1857.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1857.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: not specified
CapillaryOV-1857.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1118.Pollak and Berger, 199630. m/0.32 mm/0.5 «mu»m, He, 40. C @ 1. min, 3. K/min, 210. C @ 25. min
CapillarySupelcowax-101170.Girard and Lau, 199590. m/0.25 mm/0.25 «mu»m, He, 35. C @ 20. min, 2. K/min, 220. C @ 30. min
CapillaryCarbowax 20M1131.Anker, Jurs, et al., 19902. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1162.Miyazaki, Plotto, et al., 201160. m/0.25 mm/0.50 «mu»m, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
CapillaryInnowax1139.Junkes, Amboni, et al., 2004Program: not specified
CapillaryCarbowax 20M1131.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1131.Ramsey and Flanagan, 1982Program: 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 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]

Golovnya, Syomina, et al., 1997
Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1997, 46, 2, 314-318, https://doi.org/10.1007/BF02494370 . [all data]

Fernández-Sánchez, García-Domínguez, et al., 1987
Fernández-Sánchez, E.; García-Domínguez, J.A.; García-Muñoz, J.; Menéndez, V.; Molera, M.J., Prediction of gas chromatographic retention indices on binary mixed stationary phases, An. Quim., 1987, 83, 56-58. [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Mahmood, Kaul, et al., 2004
Mahmood, U.; Kaul, V.K.; Acharya, R., Volatile constituents of Capillipedium parviflorum, Phytochemistry, 2004, 65, 14, 2163-2166, https://doi.org/10.1016/j.phytochem.2004.04.003 . [all data]

Orav, Kuningas, et al., 1994
Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 1994, 659, 1, 143-150, https://doi.org/10.1016/0021-9673(94)85016-X . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Bonaiti, Irlinger, et al., 2005
Bonaiti, C.; Irlinger, F.; Spinnler, H.E.; Engel, E., An iterative sensory procedure to select odor-active associations in complex consortia of microorganisms: application to the construction of a cheese model, J. Dairy Sci., 2005, 88, 5, 1671-1684, https://doi.org/10.3168/jds.S0022-0302(05)72839-3 . [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 2000, 55, 2, 149-159, https://doi.org/10.1016/S0309-1740(99)00137-0 . [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]

Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O., Gas chromatographic identification of chlorination products of aliphatic ketones, J. Chromatogr., 2011, 1218, 21, 3291-3299, https://doi.org/10.1016/j.chroma.2010.12.056 . [all data]

Sivadier, Ratel, et al., 2009
Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 2009, 57, 2, 645-652, https://doi.org/10.1021/jf802467q . [all data]

Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 2006, 560, 1-2, 103-109, https://doi.org/10.1016/j.aca.2005.12.043 . [all data]

Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 2003, 23, 4, 497-511, https://doi.org/10.3166/sda.23.497-511 . [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]

Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 1992, 15, 1, 18-23, https://doi.org/10.1002/jhrc.1240150106 . [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G., Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance, J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205 . [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]

Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053 . [all data]

Hadorn, Eberhard, et al., 2005
Hadorn, R.; Eberhard, P.; Guggisberg, D.; Piccinali, P.; Schlichtherle-Cerny, H., An alternative surface culture for salami in 51st International Congress of Meat Science and Technology, August 7-12, 2005, Baltimore, MD USA, 2005, 1041-1045. [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]

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

Timón, Ventanas, et al., 1998
Timón, M.L.; Ventanas, J.; Martín, L.; Tejeda, J.F.; García, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 1998, 46, 12, 5143-5150, https://doi.org/10.1021/jf980652v . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Pollak and Berger, 1996
Pollak, F.C.; Berger, R.G., Geosmin and Related Volatiles in Bioreactor-Cultured Streptomyces citreus CBS 109.60, Appl. Environ. Microbiol., 1996, 62, 4, 1295-1299. [all data]

Girard and Lau, 1995
Girard, B.; Lau, O.L., Effect of maturity and storage on quality and volatile production of 'Jonagold' apples, Food Res. Int., 1995, 28, 5, 465-471, https://doi.org/10.1016/0963-9969(96)81393-7 . [all data]


Notes

Go To: Top, Gas Chromatography, References