5-Nonanone
- Formula: C9H18O
- Molecular weight: 142.2386
- IUPAC Standard InChIKey: WSGCRAOTEDLMFQ-UHFFFAOYSA-N
- CAS Registry Number: 502-56-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Butyl ketone; Dibutyl ketone; Nonan-5-one; (n-C4H9)2CO; di-n-Butylketone; 5-Oxononane
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IR Spectrum
Go To: Top, 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
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 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 |
State | gas |
Instrument | HP-GC/MS/IRD |
Gas Chromatography
Go To: Top, IR Spectrum, 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-1 | 110. | 1055. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 50. | 1051. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 70. | 1052. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 90. | 1054. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | SE-30 | 100. | 1059. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 110. | 1059. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 80. | 1060. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 90. | 1060. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
Packed | Apiezon L | 120. | 1038. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 1052. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 130. | 1035. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 190. | 1039. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-Innowax | 110. | 1353.9 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 50. | 1334.1 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 70. | 1340.6 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 90. | 1347.3 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | PEG-20M | 80. | 1309.9 | Orav, Kuningas, et al., 1994 | 50. m/0.2 mm/0.13 μm, He |
Capillary | PEG-20M | 80. | 1321.0 | Orav, Kuningas, et al., 1994 | 50. m/0.2 mm/0.19 μm, He |
Capillary | PEG-20M | 80. | 1325.6 | Orav, Kuningas, et al., 1994 | 50. m/0.2 mm/0.22 μm, He |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 1073. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | DB-1 | 1051.4 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | Ultra-2 | 1075.3 | Akporhonor, le Vent, et al., 1990 | 25. m/0.2 mm/0.33 μm, N2, 15. K/min; Tstart: 60.01 C |
Capillary | Ultra-2 | 1073.1 | Akporhonor, le Vent, et al., 1990 | 25. m/0.2 mm/0.33 μm, N2, 2. K/min; Tstart: 60.01 C |
Capillary | Ultra-2 | 1074.5 | Akporhonor, le Vent, et al., 1990 | 25. m/0.2 mm/0.33 μm, N2, 7. K/min; Tstart: 60.01 C |
Capillary | Ultra-2 | 1077.6 | Akporhonor, le Vent, et al., 1990 | 25. m/0.2 mm/0.33 μm, N2, 15. K/min; Tstart: 120.01 C |
Capillary | Ultra-2 | 1076.2 | Akporhonor, le Vent, et al., 1990 | 25. m/0.2 mm/0.33 μm, N2, 2. K/min; Tstart: 120.01 C |
Capillary | Ultra-2 | 1076.9 | Akporhonor, le Vent, et al., 1990 | 25. m/0.2 mm/0.33 μm, N2, 7. K/min; Tstart: 120.01 C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 60. | 1051. | Amboni, Junkes, et al., 2002 | |
Capillary | SE-30 | 90. | 1057. | Berezkin and Korolev, 1985 | Helium; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 90. | 1064. | Berezkin and Korolev, 1985 | Helium; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 90. | 1066. | Berezkin and Korolev, 1985 | Helium; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 90. | 1070. | Berezkin and Korolev, 1985 | Helium; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 90. | 1076. | Berezkin and Korolev, 1985 | Helium; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 90. | 1082. | Berezkin and Korolev, 1985 | Helium; Column length: 25. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1060. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C |
Capillary | OV-101 | 1073. | Menon, Chacko, et al., 1999 | N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C |
Capillary | OV-101 | 1074. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | OV-1 | 1053. | Schreyen, Dirinck, et al., 1979 | N2, 1. K/min; Column length: 183. m; Column diameter: 0.762 mm; Tstart: 0. C; Tend: 230. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 1051. | Junkes, Amboni, et al., 2004 | Program: not specified |
Capillary | SE-30 | 1058. | Vinogradov, 2004 | Program: not specified |
Capillary | SE-30 | 1074. | Vinogradov, 2004 | Program: not specified |
Capillary | Polydimethyl siloxane | 1051. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | OV-101 | 1054. | Zenkevich and Malamakhov, 1987 | He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified |
Capillary | OV-1 | 1074. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax | 1360. | Menon, Chacko, et al., 1999 | N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C |
Capillary | Carbowax 20M | 1360. | Anker, Jurs, et al., 1990 | 2. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Innowax | 1334. | Junkes, Amboni, et al., 2004 | Program: not specified |
Capillary | Carbowax 20M | 1330. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 1360. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 1325. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 20M | 1330. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
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]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Akporhonor, le Vent, et al., 1990
Akporhonor, E.E.; le Vent, S.; Taylor, D.R.,
Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures,
J. Chromatogr., 1990, 504, 269-278, https://doi.org/10.1016/S0021-9673(01)89532-7
. [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]
Berezkin and Korolev, 1985
Berezkin, V.G.; Korolev, A.A.,
Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases,
Chromatographia, 1985, 20, 8, 482-486, https://doi.org/10.1007/BF02344790
. [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]
Menon, Chacko, et al., 1999
Menon, A.N.; Chacko, S.; Narayanan, C.S.,
Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill),
Flavour Fragr. J., 1999, 14, 1, 65-68, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<65::AID-FFJ789>3.0.CO;2-A
. [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]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [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]
Zenkevich and Malamakhov, 1987
Zenkevich, I.G.; Malamakhov, A.C.,
Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification,
Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, 1987, 2, 101-106. [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]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, IR Spectrum, Gas Chromatography, References
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