2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
- Formula: C13H22O2
- Molecular weight: 210.3126
- IUPAC Standard InChI: InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3
- IUPAC Standard InChIKey: KNHUHSLRIKTCIY-UHFFFAOYSA-N
- CAS Registry Number: 27185-79-1
- 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: Dihydro-3-oxo-β-ionol; 4-(2,6,6-Trimethyl-3-oxo-cyclohex-1-en-1-yl)but-3-en-2-ol; 4-Oxo-7,8-dihydro-β-ionol; 3-(3-Hydroxybutyl)-2,4,4-trimethyl-2-cyclohexen-1-one
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Philip Morris R&D |
| NIST MS number | 108720 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1726. | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 2694. | Wirth, Guo, et al., 2001 | 30. m/0.32 mm/0.5 μm, He, 60. C @ 3. min, 3. K/min, 245. C @ 20. min |
| Capillary | DB-Wax | 2672. | Bureau, Baumes, et al., 2000 | 30. m/0.32 mm/0.5 μm, He, 60. C @ 3. min, 3. K/min, 245. C @ 20. min |
| Capillary | DB-Wax | 2660. | Humpf and Schreier, 1991 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 220. C @ 20. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 2694. | Boido, Lloret, et al., 2003 | 25. m/0.32 mm/0.25 μm, H2; Program: 40C (8min) => 3C/min => 180C => 20C/min => 230C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 2711. | Schneider, Razungles, et al., 2001 | 30. m/0.25 mm/0.5 μm, He; Program: 30C => 70C/min => 60C (3min) => 3C/min => 245C (20min) |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Wirth, Guo, et al., 2001
Wirth, J.; Guo, W.; Baumes, R.; Günata, Z.,
Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars,
J. Agric. Food Chem., 2001, 49, 6, 2917-2923, https://doi.org/10.1021/jf001398l
. [all data]
Bureau, Baumes, et al., 2000
Bureau, S.M.; Baumes, R.L.; Razungles, A.J.,
Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah,
J. Agric. Food Chem., 2000, 48, 4, 1290-1297, https://doi.org/10.1021/jf990507x
. [all data]
Humpf and Schreier, 1991
Humpf, H.-U.; Schreier, P.,
Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.),
J. Agric. Food Chem., 1991, 39, 10, 1830-1832, https://doi.org/10.1021/jf00010a028
. [all data]
Boido, Lloret, et al., 2003
Boido, E.; Lloret, A.; Medina, K.; Fariña, L.; Carrau, f.; Versini, G.; Dellacassa, E.,
Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay,
J. Agric. Food Chem., 2003, 51, 18, 5408-5413, https://doi.org/10.1021/jf030087i
. [all data]
Schneider, Razungles, et al., 2001
Schneider, R.; Razungles, A.; Augier, C.; Baumes, R.,
Monoterpenic and norisoprenoidic glycoconjugates of Vitis vinifera L. cv. Melon B. as precursors of odorants in Muscadet wines,
J. Chromatogr. A, 2001, 936, 1-2, 145-157, https://doi.org/10.1016/S0021-9673(01)01150-5
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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