1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-
- Formula: C10H14O
- Molecular weight: 150.2176
- IUPAC Standard InChI: InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
- IUPAC Standard InChIKey: SGAWOGXMMPSZPB-UHFFFAOYSA-N
- CAS Registry Number: 116-26-7
- 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: Safranal; 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehyde; 2,6,6-Trimethylcyclohexa-1,3-dienecarbaldehyde; 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde; β-Safranal; 2,3-dihydro-2,2,6-trimethylbenzaldehyde
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- Other data available:
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Normal alkane RI, polar column, custom temperature program
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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 |
|---|---|---|---|
| Active phase | HP Innowax | CP-Wax 52 CB | Supelcowax 10 |
| Column length (m) | 50. | 50. | 60. |
| Carrier gas | Helium | Helium | Helium |
| Substrate | |||
| Column diameter (mm) | 0.20 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.29 | 0.25 |
| Program | 40 0C (5 min) 2 0C/min -> 270 0C -> 260 0C (20 min) | 33 0C (1 min) 2 0C/min -> 130 0C 10 0C/min -> 220 0C | 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min) |
| I | 1597. | 1622. | 1642. |
| Reference | Mancini, Arnold, et al., 2009 | Kaack and Christensen, 2008 | Castioni and Kapetanidis, 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Mancini, Arnold, et al., 2009
Mancini, E.; Arnold, N.A.; De Martino, L.; De Feo, V.; Formisano, C.; Rigano, D.; Senatore, F.,
Chemical composition and phytotoxic effects of essential oils of Salvia hierosolymitana Boiss. and Salvia multicaulis Vahl. var. simplicifolia Boiss. growing wild in Lebanon,
Molecules, 2009, 14, 11, 4725-4736, https://doi.org/10.3390/molecules14114725
. [all data]
Kaack and Christensen, 2008
Kaack, K.; Christensen, L.P.,
Effect of packing materials and storage time on volatile compounds in tea processes from flowers of black elder (Sambucus nigra L.),
Eur. Food Res. Technol., 2008, 227, 4, 1259-1273, https://doi.org/10.1007/s00217-008-0844-8
. [all data]
Castioni and Kapetanidis, 1996
Castioni, P.; Kapetanidis, I.,
Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS,
Scientia Pharmaceutica, 1996, 64, 83-91. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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