1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-
- Formula: C10H16O
- Molecular weight: 152.2334
- IUPAC Standard InChI: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3
- IUPAC Standard InChIKey: AEVLWICMAHGAMS-UHFFFAOYSA-N
- CAS Registry Number: 21391-98-0
- 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: Phellandral; 4-Isopropyl-1-cyclohexene-1-carbaldehyde; 4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde; p-Menth-1-en-7-al; Phellandranal; 4-isopropylcyclohexenecarbaldehyde
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- Other data available:
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Kovats' RI, non-polar column, temperature ramp
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 | DB-5 | HP-5MS | SPB-5 | BP-1 | DB-5 |
| Column length (m) | 30. | 30. | 60. | 25. | 30. |
| Carrier gas | He | He | He | N2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.55 | 0.26 |
| Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.25 | 0.25 |
| Tstart (C) | 60. | 50. | 60. | 60. | 60. |
| Tend (C) | 250. | 200. | 220. | 240. | |
| Heat rate (K/min) | 3. | 3. | 4. | 5. | 3. |
| Initial hold (min) | 10. | ||||
| Final hold (min) | 5. | 30. | 15. | ||
| I | 1274. | 1273. | 1287. | 1250. | 1273. |
| Reference | Lucero, Fredrickson, et al., 2006 | Asuming, Beauchamp, et al., 2005 | Gauvin, Lecomte, et al., 2004 | Jain, Srivastava, et al., 2001 | Adams, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | DB-5 | DB-1 |
| Column length (m) | 30. | 60. |
| Carrier gas | He | He |
| Substrate | ||
| Column diameter (mm) | 0.26 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 |
| Tstart (C) | 60. | 50. |
| Tend (C) | 246. | 250. |
| Heat rate (K/min) | 3. | 3. |
| Initial hold (min) | 5. | |
| Final hold (min) | 10. | |
| I | 1272. | 1237. |
| Reference | Adams, 2000, 2 | Bylaite, Venskutonis, et al., 1998 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' RI, non-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.
Lucero, Fredrickson, et al., 2006
Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B.,
Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction,
J. Essent. Oil Res., 2006, 18, 2, 121-125, https://doi.org/10.1080/10412905.2006.9699039
. [all data]
Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W.,
Essential oil composition of four Lomatium Raf. species and their chemotaxonomy,
Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005
. [all data]
Gauvin, Lecomte, et al., 2004
Gauvin, A.; Lecomte, H.; Smadja, J.,
Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island,
Flavour Fragr. J., 2004, 19, 5, 455-460, https://doi.org/10.1002/ffj.1354
. [all data]
Jain, Srivastava, et al., 2001
Jain, N.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S.,
Essential oil composition of Zanthoxylum alatum seeds from northern India,
Flavour Fragr. J., 2001, 16, 6, 408-410, https://doi.org/10.1002/ffj.1024
. [all data]
Adams, 2000
Adams, R.P.,
Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs),
Biochem. Syst. Ecol., 2000, 28, 6, 515-528, https://doi.org/10.1016/S0305-1978(99)00089-7
. [all data]
Adams, 2000, 2
Adams, R.P.,
The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs),
Biochem. Syst. Ecol., 2000, 28, 10, 975-989, https://doi.org/10.1016/S0305-1978(00)00022-3
. [all data]
Bylaite, Venskutonis, et al., 1998
Bylaite, E.; Venskutonis, R.P.; Roozen, J.P.,
Influence of harvesting time on the composition of volatile components in different anatomical parts of lovage (Levisticum officinale Koch.),
J. Agric. Food Chem., 1998, 46, 9, 3735-3740, https://doi.org/10.1021/jf9800559
. [all data]
Notes
Go To: Top, Kovats' RI, non-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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