2-Cyclohexen-1-one, 2-methyl-5-(1-methylethyl)-, (S)-

Formula: C₁₀H₁₆O
Molecular weight: 152.2334
IUPAC Standard InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1
IUPAC Standard InChIKey: WPGPCDVQHXOMQP-SECBINFHSA-N
CAS Registry Number: 499-71-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Stereoisomers:
- p-Menth-6-en-2-one
Other names: p-Menth-6-en-2-one, (S)-(+)-; (+)-Carvotanacetone; Carvotanacetone, (+)-; (S)-5-Isopropyl-2-methylcyclohex-2-enone; Carvotanacetone; Carvotanaceton
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Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
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Normal alkane RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	SE-52		CP Sil 8 CB	SE-30
Column length (m)	30.	25.		50.
Carrier gas	He	H2		He
Substrate
Column diameter (mm)	0.25	0.32		0.32
Phase thickness (μm)	0.25	0.42
Program	40C(10min) => 3C/min => 200C => 2C/min => 220C	60C(8min) => 3C/min => 180C => 20C/min => 250C (10min)	not specified	60C(2min) => 5C/min => 160C (1min) => 10C/min => 250C (2min)	not specified
I	1244.	1246.	1218.	1246.	1236.
Reference	Cole, Haber, et al., 2007	Lorenzo, Loayza, et al., 2006	El-Shazily, Hafez, et al., 2004	Judpentienë and Mockutë, 2004	Vinogradov, 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	CP Sil 8 CB
Column length (m)	50.
Carrier gas	He
Substrate
Column diameter (mm)	0.32
Phase thickness (μm)	0.25
Program	70C(5min) => 3C/min => 100C (1min) => 25C/min => 250C (10min)
I	1246.
Reference	Mockute and Judzentiene, 2003
Comment	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes

Cole, Haber, et al., 2007
Cole, R.A.; Haber, W.A.; Setzer, W.N., Chemical composition of essential oils of seven species of Eugenia from Monteverde, Costa Rica, Biochem. Syst. Ecol., 2007, 35, 12, 877-886, https://doi.org/10.1016/j.bse.2007.06.013 . [all data]

Lorenzo, Loayza, et al., 2006
Lorenzo, D.; Loayza, I.; Dellacassa, E., Composition and chiral characterization of the essential oil of Buddleja tucumanensis from Bolivia, Flavour Fragr. J., 2006, 21, 1, 95-98, https://doi.org/10.1002/ffj.1526 . [all data]

El-Shazily, Hafez, et al., 2004
El-Shazily, A.M.; Hafez, S.S.; Wink, M., Comparative study of the essential oils and extracts of Achillea fragrantissima (Forssk.) Sch. Bip. and Achillea santolina L. (Asteraceae) from Egypt, Pharmazie, 2004, 59, 226-230. [all data]

Judpentienë and Mockutë, 2004
Judpentienë, A.; Mockutë, D., Chemical composition of essential oils produced by pink flower inflorescences of wild Achillea millefolium L., Chemija, 2004, 15, 28-32. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Mockute and Judzentiene, 2003
Mockute, D.; Judzentiene, A., The myrtenol chemotype of essential oil of Tanacetum vulgare L. var. vulgare (tansy) growing wild in the Vilnius region, Chemija, 2003, 14, 2, 103-107. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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