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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Normal alkane RI, polar column, custom temperature program
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 | Supelcowax 10 | BP-20 | Carbowax 20M | HP-Innowax | Supelcowax-10 |
| Column length (m) | 50. | 30. | 30. | 60. | |
| Carrier gas | Helium | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | |
| Program | 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min) | 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C | not specified | 50C(4min) => 10C/min => 230C(10min) => 10C/min => 250C | 40C(20min) => 1.5C/min => 200C(4min) => 10C/min => 250C(120min) |
| I | 1706. | 1676. | 1663. | 1708. | 1676. |
| Reference | Soria, Martinez-Castro, et al., 2008 | Pontes, Marques, et al., 2007 | Editorial paper, 2005 | Piasenzotto, Gracco, et al., 2003 | Rogerson, Castro, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S.,
Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry,
Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037
. [all data]
Editorial paper, 2005
Editorial paper,
Solid Phase Microextraction (SPME) Application Guide,
The Reporter Europe (Supelco), 2005, 16, 5, 12-12. [all data]
Piasenzotto, Gracco, et al., 2003
Piasenzotto, L.; Gracco, L.; Conte, L.,
Solid phase microextraction (SPME) applied to honey quality control,
J. Sci. Food Agric., 2003, 83, 10, 1037-1044, https://doi.org/10.1002/jsfa.1502
. [all data]
Rogerson, Castro, et al., 2001
Rogerson, F.S.S.; Castro, H.; Fortunato, N.; Azevedo, Z.; Macedo, A.; de Freitas, V.A.P.,
Chemicals with sweet aroma descriptors found in Portuguese wines from the Douro region: 2,6,6-trimethylcyclohex-2-ene-1,4-dione and diacetyl,
J. Agric. Food Chem., 2001, 49, 1, 263-269, https://doi.org/10.1021/jf000948c
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.