1,4-Cyclohex-2-enedione
- Formula: C6H6O2
- Molecular weight: 110.1106
- IUPAC Standard InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2
- IUPAC Standard InChIKey: GPMMYQITJVUZAT-UHFFFAOYSA-N
- CAS Registry Number: 4505-38-8
- 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-cyclohexene-1,4-dione
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C6H6O2+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.77 | PE | Gleiter, Jahne, et al., 1985 | LBLHLM |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | P.A. Leclercq, Lab. Instrum. Anal., Tech. Univ. Eindhoven, Netherlands |
| NIST MS number | 221548 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1032. | Methven L., Tsoukka M., et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1024. | Sampaio and Nogueira, 2006 | 30. m/0.25 mm/0.25 μm; Program: 40C(2min) => 4C/min => 220C => 20C/min => 280C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5 MS | 1031. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5 MS | 1044. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gleiter, Jahne, et al., 1985
Gleiter, R.; Jahne, G.; Oda, M.; Iyoda, M.,
Effect of through bond interaction via strained Σ bonds in cyclohexane-1,4-dione derivatives,
J. Org. Chem., 1985, 50, 678. [all data]
Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S.,
Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar),
J. Agric. Food Chem., 2007, 55, 4, 1427-1436, https://doi.org/10.1021/jf0625611
. [all data]
Sampaio and Nogueira, 2006
Sampaio, T.S.; Nogueira, P.C.L.,
Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity,
Food Chem., 2006, 95, 4, 606-610, https://doi.org/10.1016/j.foodchem.2005.01.038
. [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]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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