1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-
- Formula: C10H14O
- Molecular weight: 150.2176
- 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, 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 | Optima-5 | HP-5 MS | HP-5 MS | HP-5 MS | HP-5 MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
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) | 60. | 50. | 60. | 70. | 70. |
Tend (C) | 246. | 250. | 220. | 290. | 290. |
Heat rate (K/min) | 3. | 5. | 5. | 5. | 5. |
Initial hold (min) | 1. | 0.5 | 10. | ||
Final hold (min) | 0.5 | 10. | 10. | ||
I | 1199. | 1196. | 1201. | 1205. | 1203. |
Reference | Al-Qudah, Muhaidat, et al., 2012 | Fanaro, Duarte, et al., 2012 | Ogunwande, Flamini, et al., 2010 | Radulovic, Blagojevic, et al., 2010 | Radulovic, Dordevic, et al., 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | RTX-1 | HP-5 MS | HP-5MS | HP-5 |
Column length (m) | 30. | 60. | 30. | 30. | 30. |
Carrier gas | Helium | He | Helium | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.22 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 60. | 50. | 60. | 60. |
Tend (C) | 280. | 230. | 240. | 250. | 260. |
Heat rate (K/min) | 4. | 2. | 3. | 2. | 5. |
Initial hold (min) | 8. | 2. | |||
Final hold (min) | 35. | 15. | 13. | ||
I | 1174. | 1180. | 1197. | 1189. | 1198. |
Reference | Zhao, Zeng, et al., 2009 | Paolini, Tomi, et al., 2008 | Sarikurkcu, Tepe, et al., 2008 | Ferhat, Tigrine-Kordjani, et al., 2007 | Kucuk, Gulec, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 MS | HP-1 | HP-5 | DB-5 |
Column length (m) | 30. | 30. | 50. | 60. | 30. |
Carrier gas | He | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | 0.25 |
Tstart (C) | 40. | 60. | 60. | 30. | 40. |
Tend (C) | 260. | 250. | 250. | 260. | 260. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 2. |
Initial hold (min) | 5. | 8. | 2. | 5. | |
Final hold (min) | 20. | 15. | 60. | 28. | 20. |
I | 1201. | 1189. | 1175. | 1201.0 | 1201. |
Reference | Senatore, Landolfi, et al., 2006 | Tigrine-Kordiani, Meklati, et al., 2006 | Bendimerad and Bendiab, 2005 | Leffingwell and Alford, 2005 | Senatore, Apostolides Arnold, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-1 | DB-5 | Optima-1 | DB-5 |
Column length (m) | 30. | 50. | 25. | 25. | 30. |
Carrier gas | He | He | He | He | Hydrogen |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.2 | 0.2 | 0.20 | 0.35 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 1.0 | |
Tstart (C) | 60. | 60. | 60. | 50. | 45. |
Tend (C) | 260. | 220. | 220. | 250. | 220. |
Heat rate (K/min) | 5. | 2. | 3. | 3. | 2. |
Initial hold (min) | 2. | 3. | |||
Final hold (min) | 13. | 40. | |||
I | 1198. | 1172. | 1207. | 1177. | 1212. |
Reference | Yayli, Yasar, et al., 2005 | Valette, Fernandez, et al., 2003 | Schwob, Bessière, et al., 2002 | Brun, Bessière, et al., 2001 | Georgilopoulos and Gallois, 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-1 | DB-1 |
Column length (m) | 50. | 50. |
Carrier gas | ||
Substrate | ||
Column diameter (mm) | 0.32 | 0.32 |
Phase thickness (μm) | ||
Tstart (C) | 0. | 50. |
Tend (C) | 250. | 250. |
Heat rate (K/min) | 3. | 3. |
Initial hold (min) | ||
Final hold (min) | ||
I | 1173. | 1171. |
Reference | Habu, Flath, et al., 1985 | Habu, Flath, et al., 1985 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Al-Qudah, Muhaidat, et al., 2012
Al-Qudah, M.A.; Muhaidat, R.; Trawenh, I.N.; Jaber, H.I.; Abu Zarga, M.H.; Abu Orabi, S.T.,
Volatile constituents of leaves and bulbs of Gynandriris Sisyrinchicum and their antimicrobial activities,
Jordan J. Chem., 2012, 7, 3, 287-295. [all data]
Fanaro, Duarte, et al., 2012
Fanaro, G.B.; Duarte, R.C.; Santillo, A.G.; Pinto e Silva, M.E.M.; Purgatto, E.; Villavicento, A.L.C.H.,
Evaluation of γ-radiation on oolong tea odor volatiles,
Radiation Phys. Chem., 2012, 81, 8, 1152-1156, https://doi.org/10.1016/j.radphyschem.2011.11.061
. [all data]
Ogunwande, Flamini, et al., 2010
Ogunwande, I.A.; Flamini, G.; Cioni, P.L.; Omikorede, O.; Azeez, R.A.; Ayodele, A.A.; Kamil, Y.O.,
Aromatic plants growing in Nigeria: essential oil constituents of Cassia alata (Linn.) Roxb. and Helianthus annuus L.,
Rec. Nat. Prod., 2010, 4, 4, 211-217. [all data]
Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R.,
Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae),
Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168
. [all data]
Radulovic, Dordevic, et al., 2010
Radulovic, N.; Dordevic, N.; Markovic, M.; Palic, R.,
Volatile constituents of Glechoma Hirsuta Waldst. Kit. and G. Hederacea L. (Lamiaceae),
Bull. Chem. Soc. Ethiop., 2010, 24, 1, 67-76, https://doi.org/10.4314/bcse.v24i1.52962
. [all data]
Zhao, Zeng, et al., 2009
Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T.,
Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods,
J. Sep. Sci., 2009, 32, 4, 660-670, https://doi.org/10.1002/jssc.200800484
. [all data]
Paolini, Tomi, et al., 2008
Paolini, J.; Tomi, P.; Bernardini, A.-F.; Bradesi, P.; Casanova, J.; Kaloustian, J.,
Detailed analysis of the essential oil from Cistus albidus L. by combination of GC/RI, GC/MS and 13C-NMR spectroscopy,
N.Z. J. Agric. Res., 2008, 22, 14, 1270-1278. [all data]
Sarikurkcu, Tepe, et al., 2008
Sarikurkcu, C.; Tepe, B.; Daferera, D.; Polissiou, M.; Harmandar, M.,
Studies on the anioxidant activity of the essential oil and methanol extract of Marrubium globosum subsp. globosum (lamiaceae) by three different chemical assays,
Bioresource Technol., 2008, 99, 10, 4239-4246, https://doi.org/10.1016/j.biortech.2007.08.058
. [all data]
Ferhat, Tigrine-Kordjani, et al., 2007
Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F.,
Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device,
Chromatographia, 2007, 65, 3-4, 217-222, https://doi.org/10.1365/s10337-006-0130-5
. [all data]
Kucuk, Gulec, et al., 2006
Kucuk, M.; Gulec, C.; Yasar, A.; Ucuncu, O.; Yayh, N.; Coskuncelebi, K.; Terzioglu, S.; Yayh, N.,
Chemical composition and antimicrobial activities of the essential oils of Teucrium chamaedrys subsp. chamaedrys, T. orientale var. puberulens, and T. chamaedrys subsp. lydium,
Pharm. Biol., 2006, 44, 8, 592-599, https://doi.org/10.1080/13880200600896868
. [all data]
Senatore, Landolfi, et al., 2006
Senatore, F.; Landolfi, S.; Celik, S.; Bruno, M.,
Volatile components of Centaurea calcitrapa L. and Centaurea sphaerocephala L. ssp. sphaerocephala, two Asteraceae growing wild in Sicily,
Flavour Fragr. J., 2006, 21, 2, 282-285, https://doi.org/10.1002/ffj.1585
. [all data]
Tigrine-Kordiani, Meklati, et al., 2006
Tigrine-Kordiani, N.; Meklati, B.Y.; Chemat, F.,
Abalysis by gas chromatography - mass spectrometry of the essential oil of Zygophyllum album L., an aromatic and medicinal plant growing in Algeria,
Int. J. Aromatherapy, 2006, 16, 3-4, 187-191, https://doi.org/10.1016/j.ijat.2006.09.008
. [all data]
Bendimerad and Bendiab, 2005
Bendimerad, N.; Bendiab, S.A.T.,
Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria,
J. Agric. Food Chem., 2005, 53, 8, 2947-2952, https://doi.org/10.1021/jf047937u
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Senatore, Apostolides Arnold, et al., 2005
Senatore, F.; Apostolides Arnold, N.; Bruno, M.,
Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon,
Nat. Prod. Res., 2005, 19, 8, 749-754, https://doi.org/10.1080/14786410412331302136
. [all data]
Yayli, Yasar, et al., 2005
Yayli, N.; Yasar, A.; Gülec, C.; Usta, A.; Kolayli, S.; Coskuncelebi, K.; Karaoglu, S.,
Composition and antimicrobial activity of essential oils from Centaurea sessilis and Centaurea armena,
Phytochemistry, 2005, 66, 14, 1741-1745, https://doi.org/10.1016/j.phytochem.2005.04.006
. [all data]
Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L.,
Volatile constituents from Romanesco cauliflower,
Food Chem., 2003, 80, 3, 353-358, https://doi.org/10.1016/S0308-8146(02)00272-8
. [all data]
Schwob, Bessière, et al., 2002
Schwob, I.; Bessière, J.-M.; Viano, J.,
Composition of the essential oils of Hypericum perforatum L. from southeastern France,
C.R. Acad. Sci. Ser. 3:, 2002, 325, 781-785. [all data]
Brun, Bessière, et al., 2001
Brun, G.; Bessière, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M.,
Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae),
Flavour Fragr. J., 2001, 16, 2, 116-119, https://doi.org/10.1002/ffj.958
. [all data]
Georgilopoulos and Gallois, 1988
Georgilopoulos, D.N.; Gallois, A.N.,
Flavour compounds of a commercial concentrated blackberry juice,
Food Chem., 1988, 28, 2, 141-148, https://doi.org/10.1016/0308-8146(88)90143-4
. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Notes
Go To: Top, Normal alkane 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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