Cyclohexanone, 2,2,6-trimethyl-
- Formula: C9H16O
- Molecular weight: 140.2227
- IUPAC Standard InChI: InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
- IUPAC Standard InChIKey: ZPVOLGVTNLDBFI-UHFFFAOYSA-N
- CAS Registry Number: 2408-37-9
- 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: 1,1,3-Trimethyl-2-cyclohexanone; 2,2,6-Trimethylcyclohexan-1-one; 2,2,6-Trimethylcyclohexanone; 2,6,6-Trimethylcyclohexanone
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- Other data available:
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Normal alkane RI, non-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 | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | TR-5 MS | TR-5 MS | SLB-5 MS | SLB-5 MS | Polydimethyl siloxane with 5 % Ph groups |
| Column length (m) | 15. | 15. | 30. | 30. | |
| Carrier gas | Helium | Helium | Helium | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| 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 min) 15 0C/min -> 240 0C (10 min) | 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) | not specified | not specified | not specified |
| I | 1026. | 1041. | 1035. | 1040. | 1035. |
| Reference | Kurashov, Mitrukova, et al., 2014 | Kurashov, Krylova, et al., 2013 | Mondello, 2012 | Mondello, 2012 | Robinson, Adams, et al., 2012 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | Polydimethyl siloxane with 5 % Ph groups | DB-1 | DB-5 MS | CP Sil 5 CB |
| Column length (m) | 30. | 30. | 25. | |
| Carrier gas | Helium | Helium | He | |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 0.25 | 0.39 | |
| Program | not specified | not specified | 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) | not specified |
| I | 1043. | 1035. | 1047. | 1016. |
| Reference | Robinson, Adams, et al., 2012 | Xu, Tang, et al., 2010 | Cajka, Hajslova, et al., 2007 | Weyerstahl, Marschall, et al., 1998 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V.,
Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press),
Plant Resources (Rastitel'nye Resursy), 2014, 1, 000-000. [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]
Mondello, 2012
Mondello, L.,
HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis)
in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y.,
Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods,
Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h
. [all data]
Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E.,
Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles,
J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413
. [all data]
Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H.,
Constituents of commercial Labdanum oil,
Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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