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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Van Den Dool and Kratz 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-Petro | DB-Petro | HP-5MS | HP-5MS | HP-5 |
| Column length (m) | 50. | 50. | 30. | 30. | 30. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.2 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.5 | 0.5 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 50. | 60. | 60. | 50. |
| Tend (C) | 270. | 270. | 280. | 280. | 220. |
| Heat rate (K/min) | 2. | 2. | 3. | 4. | 3. |
| Initial hold (min) | 5. | ||||
| Final hold (min) | 20. | ||||
| I | 1173. | 1173. | 1178. | 1197. | 1206. |
| Reference | Pang T., Zhu S., et al., 2007 | Pang T., Zhu S., et al., 2007 | Pavlovic, Kovacevic, et al., 2006 | Saroglou, Dorizas, et al., 2006 | Xian Q., Chen H., et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5MS | HP-5 | HP-5 | SPB-5 | HP-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 80. | 60. | 60. | 60. | 60. |
| Tend (C) | 300. | 260. | 220. | 250. | 220. |
| Heat rate (K/min) | 4. | 3. | 5. | 4. | 5. |
| Initial hold (min) | 10. | 2. | 10. | ||
| Final hold (min) | 20. | ||||
| I | 1205. | 1201. | 1201. | 1192. | 1201. |
| Reference | Zhao C.X., Li, et al., 2006 | Javidnia, Miri, et al., 2005 | Ceccarini, Macchia, et al., 2004 | Pino, Marbot, et al., 2004 | Dural, Bagci, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | HP-5 | DB-5 | DB-1 | DB-1 |
| Column length (m) | 30. | 30. | 60. | 60. |
| Carrier gas | N2 | He | He | He |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.248 | 0.248 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 50. | 50. |
| Tend (C) | 220. | 240. | 250. | 250. |
| Heat rate (K/min) | 5. | 3. | 5. | 5. |
| Initial hold (min) | 10. | |||
| Final hold (min) | ||||
| I | 1201. | 1202. | 1181. | 1181. |
| Reference | Ertugrul, Dural, et al., 2003 | Flamini, Cioni, et al., 2003 | Lee, DeMilo, et al., 1997 | Lee, DeMilo, et al., 1997 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Pang T., Zhu S., et al., 2007
Pang T.; Zhu S.; Lu X.; Xu G.,
Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography,
J. Sep. Sci., 2007, 30, 6, 868-874, https://doi.org/10.1002/jssc.200600471
. [all data]
Pavlovic, Kovacevic, et al., 2006
Pavlovic, M.; Kovacevic, N.; Tzakou, O.; Couladis, M.,
Essential oil composition of Anthemis triumfetti (L.) DC.,
Flavour Fragr. J., 2006, 21, 2, 297-299, https://doi.org/10.1002/ffj.1592
. [all data]
Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D.,
Analysis of the essential oil composition of eight Anthemis species from Greece,
J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087
. [all data]
Xian Q., Chen H., et al., 2006
Xian Q.; Chen H.; Zou H.; Yin D.,
Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L.,
Flavour Fragr. J., 2006, 21, 3, 524-526, https://doi.org/10.1002/ffj.1588
. [all data]
Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q.,
Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods,
Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008
. [all data]
Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Kamalinejad, M.; Edraki, N.,
Chemical composition of Ferula persica Wild. essential oil from Iran,
Flavour Fragr. J., 2005, 20, 6, 605-606, https://doi.org/10.1002/ffj.1496
. [all data]
Ceccarini, Macchia, et al., 2004
Ceccarini, L.; Macchia, M.; Flamini, G.; Cioni, P.L.; Caponi, C.; Morelli, I.,
Essential oil composition of Helianthus annuus L. leaves and heads of two cultivated hybride Carlos and Florom 350,
Ind. Crops Prod., 2004, 19, 1, 13-17, https://doi.org/10.1016/S0926-6690(03)00076-1
. [all data]
Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Vazquez, C.,
Volatile components of tamarind (Tamarindus indica L.) grown in Cuba,
J. Essent. Oil Res., 2004, 16, 4, 318-320, https://doi.org/10.1080/10412905.2004.9698731
. [all data]
Dural, Bagci, et al., 2003
Dural, H.; Bagci, Y.; Ertugrul, K.; Demirelma, H.; Flamini, G.; Cioni, P.L.; Morelli, I.,
Essential oil composition of two endemic Centaurea species from Turkey, Centaurea mucronifera and Centaurea chrysantha, collected in the same habitat,
Biochem. Syst. Ecol., 2003, 31, 12, 1417-1425, https://doi.org/10.1016/S0305-1978(03)00128-5
. [all data]
Ertugrul, Dural, et al., 2003
Ertugrul, K.; Dural, H.; Tugay, O.; Flamini, G.; Cioni, P.L.; Morelli, I.,
Essential oils from flowers of Centaurea kotschyi var. kotschyi and C. kotschyi var. decumbens from Turkey,
Flavour Fragr. J., 2003, 18, 2, 95-97, https://doi.org/10.1002/ffj.1168
. [all data]
Flamini, Cioni, et al., 2003
Flamini, G.; Cioni, P.L.; Morelli, I.; Ceccarini, L.; Andolfi, L.; Macchia, M.,
Composition of the essential oil of Medicago marina L. from the coastal dunes of Tuscany, Italy,
Flavour Fragr. J., 2003, 18, 5, 460-462, https://doi.org/10.1002/ffj.1253
. [all data]
Lee, DeMilo, et al., 1997
Lee, C.-J.; DeMilo, A.B.; Moreno, D.S.; Mangan, R.L.,
Identification of the volatile components of E802 Mazoferm steepwater, a condensed fermented corn extractive highly attractive to the Mexican fruit fly (Diptera: Tephritidae),
J. Agric. Food Chem., 1997, 45, 6, 2327-2331, https://doi.org/10.1021/jf960632y
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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