2,4-Cycloheptadien-1-one, 2,6,6-trimethyl-

Formula: C₁₀H₁₄O
Molecular weight: 150.2176
IUPAC Standard InChI: InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
IUPAC Standard InChIKey: QNGQIURXCUHNAT-UHFFFAOYSA-N
CAS Registry Number: 503-93-5
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Eucarvone; 2,6,6-Trimethyl-2,4-cycloheptadien-1-one
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Other data available:
- Gas phase ion energetics 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	HP-5	1248.	Quijano, Salamanca, et al., 2007	30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 250. C @ 10. min
Capillary	HP-5MS	1245.	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

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

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Column type	Active phase	I	Reference	Comment
Capillary	BPX-5	1233.	Cardeal, da Silva, et al., 2006	30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1222.7	Leffingwell and Alford, 2005	60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1243.	Jalali-Heravi, Parastar, et al., 2009	60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C ( 1 min) 5 0C/min -> 200 0C (1 min) 20 0C/min -> 280 0C (21 min)

References

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Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A., Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.), Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812 . [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]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [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]

Jalali-Heravi, Parastar, et al., 2009
Jalali-Heravi, M.; Parastar, H.; Ebrahimi-Najafabadi, H., Chracterization of volatile components of Iranian saffron using factorial-based response surface modeling of ultrasonic extraction combined with gas chromatography - mass spectrometry analysis, J. Chromatogr. A, 2009, 1216, 33, 6088-6097, https://doi.org/10.1016/j.chroma.2009.06.067 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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