2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-
- Formula: C13H20O2
- Molecular weight: 208.2967
- IUPAC Standard InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
- IUPAC Standard InChIKey: MDCGEAGEQVMWPE-AATRIKPKSA-N
- CAS Registry Number: 34318-21-3
- 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:
- Stereoisomers:
- Other names: 3-Oxo-α-ionol; 4-(3-Hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one; 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one; 4-(3-Hydroxy-1-butenyl)-isophorone; 9-Hydroxymegastigma-4,7-dien-3-one; Ionol, 3-oxo; Megastigma-4,7-dien-3-one, 9-hydroxy
- Information on this page:
- Other data available:
- Options:
Normal alkane RI, polar column, temperature ramp
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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 |
|---|---|---|---|---|
| Active phase | CP Wax 52 CB | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | He | He | He |
| Substrate | ||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.50 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 40. | 50. | 50. |
| Tend (C) | 230. | 185. | 240. | 240. |
| Heat rate (K/min) | 4. | 4. | 4. | 4. |
| Initial hold (min) | 2. | 4. | 3. | 3. |
| Final hold (min) | 15. | 20. | 10. | 10. |
| I | 2627. | 2650. | 2618. | 2625. |
| Reference | Birtic, Ginies, et al., 2009 | Lee and Noble, 2003 | Parada and Duque, 1998 | Parada and Duque, 1998 |
| Comment | MSDC-RI | 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.
Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D.,
Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines,
J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062
. [all data]
Lee and Noble, 2003
Lee, S.-J.; Noble, A.C.,
Characterization of odor-active compounds in Californian Chardonnay wines using GC-olfactometry and GC-mass spectrometry,
J. Agric. Food Chem., 2003, 51, 27, 8036-8044, https://doi.org/10.1021/jf034747v
. [all data]
Parada and Duque, 1998
Parada, F.; Duque, C.,
Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors,
J. Hi. Res. Chromatogr., 1998, 21, 10, 577-581, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<577::AID-JHRC577>3.0.CO;2-V
. [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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