2,6,6-Trimethyl-2-cyclohexene-1,4-dione
- Formula: C9H12O2
- Molecular weight: 152.1904
- IUPAC Standard InChI: InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
- IUPAC Standard InChIKey: AYJXHIDNNLJQDT-UHFFFAOYSA-N
- CAS Registry Number: 1125-21-9
- 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: 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-; 4-Oxoisophorone; 2,2,6-trimethylcyclohex-2-en-1,4-dione; 2,6,6-Trimethyl-2-cyclohexen-1,4-dione; 2,6,6-trimethylcyclohex-2-ene-1,4-dione; 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl; 3,5,5-trimethyl-2-cyclohexene-1,4-dione; 3,5,5-Trimethylcyclohex-2-en-1,4-dione; 3,5,5-trimethylcyclohex-2-ene-1,4-dione; 4-Ketoisophorone; Ketoisophorone; Oxoisophorone; Oxopholone; 4-Oxo-α-isophorone; Oxophorone; Cyclohexen-1,4-dione, 2,6,6-trimethyl; 2,6,6-Trimethylcyclohex-2-en-1,4-dione; 2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxoisophorone); 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone); 2,2,6-trimethyl-2-cyclohexene-1,4-dione (cetoisophorone); 2,6,6-Trimethyl-2-cyclohexane-1,4-diene
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- Other data available:
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Normal alkane RI, polar column, temperature ramp
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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-Innowax | Stabilwax | Carbowax 20M | TC-Wax | Carbowax 20M |
| Column length (m) | 50. | 60. | 50. | 60. | 60. |
| Carrier gas | Helium | Helium | Helium | ||
| Substrate | |||||
| Column diameter (mm) | 0.20 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.20 | 0.25 | 0.25 | ||
| Tstart (C) | 45. | 40. | 40. | 80. | 60. |
| Tend (C) | 190. | 240. | 190. | 240. | 180. |
| Heat rate (K/min) | 4. | 3. | 4. | 3. | 2. |
| Initial hold (min) | 2. | 5. | 2. | 5. | 4. |
| Final hold (min) | 50. | 10. | 30. | ||
| I | 1706. | 1690. | 1693. | 1680. | 1655. |
| Reference | Soria, Sanz, et al., 2008 | Cros, Vandanjon, et al., 2007 | de la Fuente, Martinez-Castro, et al., 2005 | Shuichi, Masazumi, et al., 1996 | Kawakami, Ganguly, et al., 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M |
| Column length (m) | 50. | 50. | 40. |
| Carrier gas | He | He | |
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.25 | 0.4 |
| Phase thickness (μm) | |||
| Tstart (C) | 60. | 60. | 50. |
| Tend (C) | 180. | 180. | 170. |
| Heat rate (K/min) | 2. | 2. | 4. |
| Initial hold (min) | 4. | 4. | 10. |
| Final hold (min) | |||
| I | 1655. | 1655. | 1675. |
| Reference | Kawakami, Kobayashi, et al., 1993 | Kawakami and Kobayashi, 1991 | Kanasawud and Crouzet, 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
Eur. Food Res. Technol., 2008, 1-12. [all data]
Cros, Vandanjon, et al., 2007
Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P.,
Processing of Industrial Mussel Cooking Juices by Reverse Osmotis: Pollution Abatement and Aromas Recovery, 2007, retrieved from title of Internet file: [imstec064]. [all data]
de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J.,
Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry,
J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018
. [all data]
Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]
Kawakami, Ganguly, et al., 1995
Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A.,
Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma,
J. Agric. Food Chem., 1995, 43, 1, 200-207, https://doi.org/10.1021/jf00049a037
. [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]
Notes
Go To: Top, Normal alkane RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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