1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-

Formula: C₁₁H₁₈O
Molecular weight: 166.2600
IUPAC Standard InChI: InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
IUPAC Standard InChIKey: VHTFHZGAMYUZEP-UHFFFAOYSA-N
CAS Registry Number: 472-66-2
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: 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde; β-Cyclohomocitral; β-Homocyclocitral; (2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde
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Other data available:
- Phase change data
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	DB-Petro	1236.	Pang T., Zhu S., et al., 2007	50. m/0.2 mm/0.5 μm, 2. K/min; T_start: 50. C; T_end: 270. C
Capillary	DB-Petro	1237.3	Pang T., Zhu S., et al., 2007	50. m/0.2 mm/0.5 μm, 2. K/min; T_start: 50. C; T_end: 270. C
Capillary	HP-5MS	1261.3	Zhao C.X., Li, et al., 2006	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 80. C; T_end: 300. C
Capillary	HP-5MS	1254.	Pino, Mesa, et al., 2005	30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
Capillary	HP-5	1254.	Lazari, Skaltsa, et al., 2000	30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; T_end: 280. C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1251.	Ferhat, Tigrine-Kordjani, et al., 2007	30. m/0.25 mm/0.25 μm, He, 60. C @ 8. min, 2. K/min, 250. C @ 15. min
Capillary	HP-5 MS	1251.	Tigrine-Kordiani, Meklati, et al., 2006	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 8. min, 2. K/min, 250. C @ 15. min
Capillary	HP-1	1235.	Valette, Fernandez, et al., 2003	50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 40. min; T_start: 60. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	TR-5 MS	1257.	Kurashov, Krylova, et al., 2013	15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 mion) 15 0C/min -> 240 0C (10 min)
Capillary	HP-5	1253.	Dou, Li, et al., 2007	30. m/0.32 mm/0.25 μm, He; Program: 40 0C (2 min) 110 0C (2 min) 3 0C/min -> 170 0C (2 min) 4 0C/min -> 220 0C (2 min) 10 0C/min -> 260 0C (5 min)

References

Go To: Top, Gas Chromatography, Notes

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]

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]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Lazari, Skaltsa, et al., 2000
Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Cerastium candidissimum, a Greek endemic species, Flavour Fragr. J., 2000, 15, 3, 174-176, https://doi.org/10.1002/1099-1026(200005/06)15:3<174::AID-FFJ886>3.0.CO;2-Y . [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]

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]

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]

Kurashov, Krylova, et al., 2013
Kurashov, E.A.; Krylova, Yu.V.; Mitrukova, G.G., Variations in component composition of essential oil of Potamogeton pusillus (Potamogetonaceae) dirong vegetation, Plant Resources (Rastitel'nye Resursy), 2013, 000-000. [all data]

Dou, Li, et al., 2007
Dou, H.-L.; Li, C.-M.; Gu, H.-F.; Hao, J.-F., Comparative analysis on aromatic components of green tea and fresh green tea beverage using HS-SPME/GC-MS/GC-olfactometry/RI methods, Journal of Tea Science, 2007, 27, 1, 51-60. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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