Cyclohexanone, 2,2,6-trimethyl-
- Formula: C9H16O
- Molecular weight: 140.2227
- IUPAC Standard InChI: InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
- IUPAC Standard InChIKey: ZPVOLGVTNLDBFI-UHFFFAOYSA-N
- CAS Registry Number: 2408-37-9
- 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: 1,1,3-Trimethyl-2-cyclohexanone; 2,2,6-Trimethylcyclohexan-1-one; 2,2,6-Trimethylcyclohexanone; 2,6,6-Trimethylcyclohexanone
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
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Gas Chromatography
Go To: Top, 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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1008. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1008. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | OV-101 | 1019. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | OV-101 | 1022. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1320. | Buttery, Ling, et al., 1982 | 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
| Capillary | Carbowax 20M | 1303. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1307. | Yamaguchi and Shibamoto, 1981 | N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1035. | Xian Q., Chen H., et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 220. C @ 20. min; Tstart: 50. C |
| Capillary | HP-5MS | 1022.9 | Zhao C.X., Li, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 300. C |
| Capillary | BP-1 | 1013. | Mariotti, Tomi, et al., 1997 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
| Capillary | DB-5 | 1036. | Gómez, Ledbetter, et al., 1993 | He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1027. | Carasek and Pawliszyn, 2006 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C |
| Capillary | BPX-5 | 1047. | Cardeal, da Silva, et al., 2006 | 30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-Wax | 1284. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
| Capillary | BP-20 | 1312. | Mariotti, Tomi, et al., 1997 | 50. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1282. | Ferrari, Lablanquie, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C |
| Capillary | DB-Wax | 1335. | Radovic, Careri, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1011. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min |
| Capillary | HP-1 | 1017. | Bendimerad and Bendiab, 2005 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 60. min; Tstart: 60. C |
| Capillary | HP-5 | 1035.9 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
| Capillary | HP-1 | 1011. | Valette, Fernandez, et al., 2003 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 40. min; Tstart: 60. C |
| Capillary | Optima-1 | 1019. | Brun, Bessière, et al., 2001 | 25. m/0.20 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; Tend: 250. C |
| Capillary | PONA | 1029. | Ramalho, de Freitas, et al., 1999 | 50. m/0.2 mm/0.5 μm, He, 40. C @ 5. min, 6. K/min; Tend: 250. C |
| Capillary | DB-5 MS | 1036. | Gomez and Ledbetter, 1994 | Helium, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 250. C |
| Capillary | DB-1 | 1012. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
| Capillary | DB-1 | 1007. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
| Capillary | DB-1 | 1012. | Flath, Mon, et al., 1983 | 50. C @ 0.1 min, 4. K/min, 250. C @ 5. min; Column length: 60. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | TR-5 MS | 1026. | Kurashov, Mitrukova, et al., 2014 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) |
| Capillary | TR-5 MS | 1041. | Kurashov, Krylova, et al., 2013 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 mion) 15 0C/min -> 240 0C (10 min) |
| Capillary | SLB-5 MS | 1035. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5 MS | 1040. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1035. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1043. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | DB-1 | 1035. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-5 MS | 1047. | Cajka, Hajslova, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) |
| Capillary | CP Sil 5 CB | 1016. | Weyerstahl, Marschall, et al., 1998 | He; Column length: 25. m; Phase thickness: 0.39 μm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1323. | Rawat, Gulati, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 70. C @ 4. min, 4. K/min, 220. C @ 5. min |
| Capillary | BP-20 | 1323. | Rawat, Gulati, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 70. C @ 4. min, 4. K/min, 220. C @ 5. min |
| Capillary | Innowax | 1310. | Bendimerad and Bendiab, 2005 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 60. min; Tstart: 60. C |
| Capillary | Carbowax 20M | 1308. | Kawakami, Kobayashi, et al., 1993 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | Carbowax 20M | 1308. | Kawakami and Kobayashi, 1991 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | Carbowax 20M | 1317. | Kanasawud and Crouzet, 1990 | 50. C @ 10. min, 4. K/min; Column length: 40. m; Column diameter: 0.4 mm; Tend: 170. C |
| Capillary | Carbowax 20M | 1320. | Buttery, Parker, et al., 1981 | 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
| Capillary | Carbowax 20M | 1320. | Buttery and Kamm, 1980 | 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax FSC | 1328. | Baser, Özek, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Innowax FSC | 1327. | Baser, Özek, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Supelcowax-10 | 1336. | Ramalho, de Freitas, et al., 1999 | 60. m/0.25 mm/1. μm; Program: 50 C(5min) => 3C/min => 200C(4min) => 3C/min => 250C |
| Capillary | DB-Wax | 1333. | Weyerstahl, Marschall, et al., 1998 | N2; Column length: 60. m; Phase thickness: 0.25 μm; Program: not specified |
| Capillary | Supelcowax 10 | 1307. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min) |
| Capillary | Supelcowax 10 | 1300. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Supelcowax 10 | 1328. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, 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.
Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M.,
Volatile Constituents of Apricot (Prunus armeniaca),
J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031
. [all data]
Yamaguchi and Shibamoto, 1981
Yamaguchi, K.; Shibamoto, T.,
Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita),
J. Agric. Food Chem., 1981, 29, 2, 366-370, https://doi.org/10.1021/jf00104a035
. [all data]
Buttery, Ling, et al., 1982
Buttery, R.G.; Ling, L.C.; Wellso, S.G.,
Oat leaf volatiles: possible insect attractants,
J. Agric. Food Chem., 1982, 30, 4, 791-792, https://doi.org/10.1021/jf00112a045
. [all data]
Xian Q., Chen H., et al., 2006
Xian Q.; Chen H.; Zou H.; Yin D.,
Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L.,
Flavour Fragr. J., 2006, 21, 3, 524-526, https://doi.org/10.1002/ffj.1588
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Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q.,
Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods,
Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008
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Mariotti, Tomi, et al., 1997
Mariotti, J.P.; Tomi, F.; Casanova, J.; Costa, J.; Bernardini, A.F.,
Composition of the essential oil of Cistus Iadaniferus L. cultivated in corsica (France),
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Gómez, Ledbetter, et al., 1993
Gómez, E.; Ledbetter, C.A.; Hartsell, P.L.,
Volatile compounds in apricot, plum, and their interspecific hybrids,
J. Agric. Food Chem., 1993, 41, 10, 1669-1676, https://doi.org/10.1021/jf00034a029
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Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J.,
Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber,
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Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles,
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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,
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Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E.,
Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
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Radovic, Careri, et al., 2001
Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E.,
Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey,
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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,
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Bendimerad and Bendiab, 2005
Bendimerad, N.; Bendiab, S.A.T.,
Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria,
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Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L.,
Volatile constituents from Romanesco cauliflower,
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Brun, Bessière, et al., 2001
Brun, G.; Bessière, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M.,
Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae),
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Ramalho, de Freitas, et al., 1999
Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S.,
Volatile components of Cistus ladanifer leaves,
Flavour Fragr. J., 1999, 14, 5, 300-302, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<300::AID-FFJ830>3.0.CO;2-X
. [all data]
Gomez and Ledbetter, 1994
Gomez, E.; Ledbetter, C.A.,
Comparative study of the aromatic profiles of two different plum species: Prunus salicina Lindl and Prunus simonii L.,
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. [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),
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. [all data]
Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W.,
Volatile components of Acacia sp. blossoms,
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. [all data]
Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V.,
Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press),
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Kurashov, Krylova, et al., 2013
Kurashov, E.A.; Krylova, Yu.V.; Mitrukova, G.G.,
Variations in component composition of essential oil of Potamogeton pusillus (Potamogetonaceae) dirong vegetation,
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Mondello, 2012
Mondello, L.,
HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis)
in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
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Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E.,
Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles,
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Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H.,
Constituents of commercial Labdanum oil,
Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I
. [all data]
Rawat, Gulati, et al., 2007
Rawat, R.; Gulati, A.; Babu, G.D.K.; Acharya, R.; Kaul, V.K.; Singh, B.,
Characterization of volatile components of Kangra orthodox black tea by gas chromatography-mass spectrometry,
Food Chem., 2007, 105, 1, 229-235, https://doi.org/10.1016/j.foodchem.2007.03.071
. [all data]
Kawakami, Kobayashi, et al., 1993
Kawakami, M.; Kobayashi, A.; Kator, K.,
Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process,
J. Agric. Food Chem., 1993, 41, 4, 633-636, https://doi.org/10.1021/jf00028a023
. [all data]
Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A.,
Volatitle constituents of greem mate and roasted mate,
J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016
. [all data]
Kanasawud and Crouzet, 1990
Kanasawud, P.; Crouzet, J.C.,
Mechanism of formation of volatile compounds by thermal degradation of carotenoids in aqueous medium. 1. β-Carotene degradation,
J. Agric. Food Chem., 1990, 38, 1, 237-243, https://doi.org/10.1021/jf00091a052
. [all data]
Buttery, Parker, et al., 1981
Buttery, R.G.; Parker, F.D.; Teranishi, R.; Mon, T.R.; Ling, L.C.,
Volatile components of alfalfa leaf-cutter bee cells,
J. Agric. Food Chem., 1981, 29, 5, 955-958, https://doi.org/10.1021/jf00107a017
. [all data]
Buttery and Kamm, 1980
Buttery, R.G.; Kamm, J.A.,
Volatile components of alfalfa: possible insect host plant attractants,
J. Agric. Food Chem., 1980, 28, 5, 978-981, https://doi.org/10.1021/jf60231a014
. [all data]
Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F.,
Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey,
J. Essent. Oil Res., 2004, 16, 4, 305-307, https://doi.org/10.1080/10412905.2004.9698728
. [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
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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