Ethanone, 1-(1,4-dimethyl-3-cyclohexen-1-yl)-

Formula: C₁₀H₁₆O
Molecular weight: 152.2334
IUPAC Standard InChI: InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3
IUPAC Standard InChIKey: BIUSXTISNNLMOR-UHFFFAOYSA-N
CAS Registry Number: 43219-68-7
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: 1,4-Dimethyl-δ-3-tetrahydroacetophenone; 1,4-Dimethyl-3-cyclohexenyl methyl ketone; 1-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanone; 1,4-Dimethyl-cyclohex-3-enyl methyl ketone; 1,4-Dimethyl-4-acetyl-1-cyclohexene; 1,4-Dimethyl-4-acetylcyclohexene; 1-(1,4-Dimethyl)-3-cyclohexen-1-el)ethanone; 1-(1,4-dimethylcyclohex-3-en-1-yl)ethan-1-one
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

Kovats' RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1126.	Palá-Paúl, Velasco-Negueruela, et al., 2002	25. m/0.22 mm/0.25 μm, He, 4. K/min; T_start: 70. C; T_end: 220. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	Optima 5	1145.	Vérité, Nacer, et al., 2004	25. m/0.25 mm/0.25 μm, He, 3. K/min, 280. C @ 20. min; T_start: 60. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1504.	Varming, Petersen, et al., 2004	30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 6. K/min, 240. C @ 25. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1152.	Figuérédo, Cabassu, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min
Capillary	OV-101	1127.	Nykanen, 1986	40. C @ 5. min, 3.5 K/min; Column length: 50. m; Column diameter: 0.30 mm; T_end: 230. C
Capillary	OV-101	1156.	Nykanen, 1986	40. C @ 5. min, 3.5 K/min; Column length: 50. m; Column diameter: 0.30 mm; T_end: 230. C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-Innowax	1530.	Soria, Sanz, et al., 2008	50. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-Innowax	1491.	Sun, Hua, et al., 2010	30. m/0.32 mm/0.50 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 210 0C (10 min) 3 0C/min -> 230 0C
Capillary	BP-20	1505.	Pontes, Marques, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C

References

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Palá-Paúl, Velasco-Negueruela, et al., 2002
Palá-Paúl, J.; Velasco-Negueruela, A.; Pérez-Alonso, M.J.; Sanz, J., Essential oil composition of the aerial parts of Cachrys sicula L., Flavour Fragr. J., 2002, 17, 1, 64-68, https://doi.org/10.1002/ffj.1042 . [all data]

Vérité, Nacer, et al., 2004
Vérité, P.; Nacer, A.; Kabouche, Z.; Seguin, E., Composition of seeds and stems essential oils of Pituranthos scoparius (Coss. Dur.) Schinz, Flavour Fragr. J., 2004, 19, 6, 562-564, https://doi.org/10.1002/ffj.1353 . [all data]

Varming, Petersen, et al., 2004
Varming, C.; Petersen, M.A.; Poll, L., Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling, J. Agric. Food Chem., 2004, 52, 6, 1647-1652, https://doi.org/10.1021/jf035133t . [all data]

Figuérédo, Cabassu, et al., 2005
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 2005, 20, 164-168. [all data]

Nykanen, 1986
Nykanen, I., High Resolution Gas Chromatographic - Mass Spectrometric determination of the Flavour Composition of Wild Majoram (Origanum vulgare L.) Cultivated in Finland, Z. Lebensm Unters Forsch, 1986, 183, 4, 267-272, https://doi.org/10.1007/BF01087742 . [all data]

Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., 2008, 1-12. [all data]

Sun, Hua, et al., 2010
Sun, Q.-L.; Hua, S.; Ye, J.-H.; Zheng, X.-Q.; Liang, Y.-R., Flavonoids and volatiles in Chrysanthemum morifolium Ramat flower from Tongxiang County in China, Afr. J. Biotechnol., 2010, 9, 25, 3817-3821. [all data]

Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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