2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-

Formula: C₁₀H₁₆O
Molecular weight: 152.2334
IUPAC Standard InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
IUPAC Standard InChIKey: YSTPAHQEHQSRJD-UHFFFAOYSA-N
CAS Registry Number: 89-81-6
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.
Species with the same structure:
- Isopiperitone
Stereoisomers:
- 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-
Other names: p-Menth-1-en-3-one; Piperitone; 3-Carvomenthenone; 1-Methyl-4-isopropyl-1-cyclohexen-3-one; 6-Isopropyl-3-methyl-2-cyclohexen-1-one; 3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-one; 3-Methyl-6-isopropyl-2-cyclohexen-1-one; 6-isopropyl-3-methylcyclohex-2-enone
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Van Den Dool and Kratz 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	HP-5MS	SE-52	BPX-5	BPX-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.15	0.25	0.25
Program	60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)	60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)	45C => 1C/min => 100C => 5C/min => 250C(10min)	35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)	35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)
I	1255.8	1262.1	1252.	1269.	1277.
Reference	Andriamaharavo, 2014	Andriamaharavo, 2014	Bruni, Bianchi, et al., 2007	Cardeal, da Silva, et al., 2006	Cardeal, da Silva, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	5 % Phenyl methyl siloxane	SE-52	SE-52	SE-52
Column length (m)	30.	30.	25.	30.	60.
Carrier gas	He	He	H2	H2	He
Substrate
Column diameter (mm)	0.25	0.32	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.15	0.43	0.42	0.40
Program	50C (3min) => 3C/min => 200C => 6C/min => 240C	45C => 1C/min => 100C => 5C/min => 250C (10min)	60C(8min) => 3C/min => 180C => 20C/min => 250C(10min)	60C(8min) => 3C/min => 180C => 20C/min => 250C(10min)	45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min)
I	1253.	1253.	1251.	1247.	1260.
Reference	Akpulat, Tepe, et al., 2005	Sacchetti, Maietti, et al., 2005	Frizzo, Lorenzo, et al., 2004	Lorenzo, Paz, et al., 2002	Mondello, Dugo, et al., 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Bruni, Bianchi, et al., 2007
Bruni, R.; Bianchi, A.; Bellardi, M.G., Essential oil composition of Agastache anethiodora Britton (Lamiaceae) infected by cucumber mosaic virus (CMV), Flavour Fragr. J., 2007, 22, 1, 66-70, https://doi.org/10.1002/ffj.1760 . [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]

Akpulat, Tepe, et al., 2005
Akpulat, H.A.; Tepe, B.; Sokmen, A.; Daferera, D.; Polissiou, M., Composition of the essential oils of Tanacetum argyrophyllum (C. Koch) Tvzel. var. argyrophyllum and Tanacetum parthenium (L.) Schultz Bip. (Asteraceae) from Turkey, Biochem. Syst. Ecol., 2005, 33, 5, 511-516, https://doi.org/10.1016/j.bse.2004.10.006 . [all data]

Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031 . [all data]

Frizzo, Lorenzo, et al., 2004
Frizzo, C.D.; Lorenzo, D.; Dellacassa, E., Composition and seasonal variation of the essential oils from two mandarin cultivars of Southern Brazil, J. Agric. Food Chem., 2004, 52, 10, 3036-3041, https://doi.org/10.1021/jf030685x . [all data]

Lorenzo, Paz, et al., 2002
Lorenzo, D.; Paz, D.; Dellacassa, E.; Davies, P.; Vila, R.; Cañigueral, S., Essential oils of Mentha pulegium and Mentha rotundifolia from Uruguay, Braz. Arch. Biol. Technol., 2002, 45, 4, 519-524, https://doi.org/10.1590/S1516-89132002000600016 . [all data]

Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605 . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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