3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
- Formula: C13H20O
- Molecular weight: 192.2973
- IUPAC Standard InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
- IUPAC Standard InChIKey: PSQYTAPXSHCGMF-BQYQJAHWSA-N
- CAS Registry Number: 14901-07-6
- 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. - Species with the same structure:
- Other names: 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; β-Ionone; β-Cyclocitrylideneacetone; Ionone, β-; 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one; 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one; 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one; NSC 402758; 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (β-ionone); β-Ionene; 3-Buten-2-one,4-[2,6,6-trimethyl-cyclohexen-1-yl]-; 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- Information on this page:
- Other data available:
- Options:
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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1488.4 | 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 |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1486. | Wang, Finn, et al., 2005 | 30. m/0.32 mm/1. μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
| Capillary | DB-5 | 1493. | Wang, Finn, et al., 2005 | 30. m/0.32 mm/1. μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
| Capillary | DB-5 | 1496. | Klesk, Qian, et al., 2004 | 30. m/0.32 mm/1. μm, He; Program: 40C (2min) => 5C/min => 100C => 4C/min => 230C (10min) |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1964. | Carrer, Vanderlinde, et al., 2007 | He; Column length: 30. m; Column diameter: 0.25 mm; Program: 40C(8min) => 3C/min => 180C => 20C/min => 230C (20min) |
| Capillary | Stabilwax | 1986. | Wang, Finn, et al., 2005 | 30. m/0.32 mm/1. μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
| Capillary | Stabilwax | 1967. | Wang, Finn, et al., 2005 | 30. m/0.32 mm/1. μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
| Capillary | Stabilwax | 1975. | Klesk, Qian, et al., 2004 | 30. m/0.32 mm/1. μm, He; Program: 40C (2min) => 5C/min => 100C => 4C/min => 230C (10min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1493. | Najafpour Navaei, Mirza, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1489. | Letchamo, Ward, et al., 2004 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(4min) => 6C/min => 240 => 10C/min => 280C |
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.
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
. [all data]
Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C.,
Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis,
J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m
. [all data]
Klesk, Qian, et al., 2004
Klesk, K.; Qian, M.; Martin, R.R.,
Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington,
J. Agric. Food Chem., 2004, 52, 16, 5155-5161, https://doi.org/10.1021/jf0498721
. [all data]
Carrer, Vanderlinde, et al., 2007
Carrer, R.P.; Vanderlinde, R.; Dutra, S.; Marcon, A.; Echeverrigaray, S.,
Essential oil variation among Brazilian accessions of Salvia guaranitica L.,
Flavour Fragr. J., 2007, 22, 5, 430-434, https://doi.org/10.1002/ffj.1817
. [all data]
Najafpour Navaei, Mirza, et al., 2006
Najafpour Navaei, M.; Mirza, M.; Dini, M.,
Chemical composition of the essential oils of Rubia tinctorum L. aerial parts from Iran,
Flavour Fragr. J., 2006, 21, 3, 519-520, https://doi.org/10.1002/ffj.1667
. [all data]
Letchamo, Ward, et al., 2004
Letchamo, W.; Ward, W.; Heard, B.; Heard, D.,
Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation,
J. Agric. Food Chem., 2004, 52, 12, 3915-3919, https://doi.org/10.1021/jf0353990
. [all data]
Notes
Go To: Top, Gas Chromatography, 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.