2-Propenal, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
- Formula: C12H18O
- Molecular weight: 178.2707
- IUPAC Standard InChI: InChI=1S/C12H18O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7,9H,4,6,8H2,1-3H3/b7-5+
- IUPAC Standard InChIKey: FLOPAOUVAMIAJN-FNORWQNLSA-N
- CAS Registry Number: 4951-40-0
- 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: 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal; 2-Propenal, 3-(2,6,6-trimethylcyclohexen-1-yl); 3-(2,6,6-Trimethylcyclohexen-1-yl)-prop-2-enal; (2E)-2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal; 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)acrylaldehyde
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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 | Chemical Concepts |
| NIST MS number | 186107 |
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, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-Wax | 1920. | Ledauphin, Basset, et al., 2006 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1329. | Zenkevich, Kosman, et al., 1999 | He, 6. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1336. | Zhao, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) |
| Capillary | HP-5 | 1329. | Zhao, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | SE-30 | 1330. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1952. | Zhao, Xu, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min |
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.
Ledauphin, Basset, et al., 2006
Ledauphin, J.; Basset, B.; Cohen, S.; Payot, T.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled Calvados and Cognac: Carbonyl and sulphur compounds,
J. Food Comp. Anal., 2006, 19, 1, 28-40, https://doi.org/10.1016/j.jfca.2005.03.001
. [all data]
Zenkevich, Kosman, et al., 1999
Zenkevich, I.G.; Kosman, V.M.; Tkachenko, K.G.,
Some Features of Quantitative Analysis of Essential Oil's Components in High Performance Liquid Chromatography,
Rastitelnye Resursy (Plant resources), 1999, 35, 1, 128-137. [all data]
Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W.,
Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry,
J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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