(E)-2,6-Dimethylocta-2,5,7-trien-4-one

Formula: C₁₀H₁₄O
Molecular weight: 150.2176
IUPAC Standard InChI: InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7+
IUPAC Standard InChIKey: XUINKEIPBTYUJP-VQHVLOKHSA-N
CAS Registry Number: 33746-72-4
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.
Stereoisomers:
Other names: (E)-Ocimenone; (E)-Tagetenone; trans-Ocimenone; trans-Tagetenone; (E)-Ocimenone (trans-ocimenone); Ocimenone E; (E)-Ocymenone (tagetenone)
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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	1213.	Juliani, Koroch, et al., 2002	He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 60. C; T_end: 240. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	ZB-5	1234.	Simoniatto, Bonani, et al., 2007	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 50. C; T_end: 250. C
Capillary	DB-1	1213.	Agnaniet, Makani, et al., 2005	30. m/0.25 mm/0.25 μm, N2, 5. K/min; T_start: 50. C; T_end: 200. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-52	1243.	Lorenzo, Loayza, et al., 2002	25. m/0.32 mm/0.40 μm, H2; Program: 60 C (8 min) 3 C/min -> 180 C 20 C/min -> 250 C (10 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1224.	Pripdeevech and Saansoomchai, 2013	30. m/0.25 mm/0.25 μm, Helium, 3. K/min; T_start: 60. C; T_end: 230. C
Capillary	ZB-5	1253.	Vazques, Aimar, et al., 2011	30. m/0.25 mm/0.25 μm, Nitrogen, 40. C @ 5. min, 5. K/min; T_end: 200. C
Capillary	ZB-5	1255.	Vazquez, Demmel, et al., 2011	30. m/0.25 mm/0.25 μm, Nitrogen, 40. C @ 5. min, 5. K/min, 200. C @ 5. min
Capillary	DB-5	1231.	El-Massry, El-Ghorab, et al., 2009	30. m/0.25 mm/0.25 μm, Helium, 3. K/min, 220. C @ 40. min; T_start: 35. C
Capillary	DB-5	1235.	Pontes, de Olivera, et al., 2007	30. m/0.25 mm/0.25 μm, Hydrogen, 4. K/min; T_start: 50. C; T_end: 250. C
Capillary	DB-5	1239.	Morteza-Semnani and Saeedi, 2005	30. m/0.25 mm/0.25 μm, He, 60. C @ 4. min, 4. K/min; T_end: 220. C
Capillary	DB-1	1252.	Pala-Paul, Perez-Alonso, et al., 2005	50. m/0.25 mm/0.25 μm, N2, 4. K/min; T_start: 95. C; T_end: 240. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	ZB-5	1252.	Vazques, Aimar, et al., 2011	30. m/0.25 mm/0.25 μm, Nitrogen; Program: not specified
Capillary	ZB-5	1252.	Vazquez, Demmel, et al., 2011	30. m/0.25 mm/0.25 μm, Nitrogen; Program: not specified
Capillary	SLB-5 MS	1239.	Costa, De Fina, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)
Capillary	SLB-5 MS	1235.	Costa, De Fina, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5	1239.	Pontes, de Olivera, et al., 2007	30. m/0.25 mm/0.25 μm, Hydrogen; Program: not specified
Capillary	DB-5	1239.	Barros-Filho, Nunes, et al., 2004	30. m/0.25 mm/0.1 μm, He; Program: 35C => 4C/min => 180C => 20C/min => 280C
Capillary	SE-30	1216.	Vinogradov, 2004	Program: not specified
Capillary	HP-5	1240.	Singh, Singh, et al., 2003	30. m/0.25 mm/0.25 μm, He; Program: 60C(5min) => 1C/min => 140C => 10C/min => 270C(5min)
Capillary	Polydimethyl siloxanes	1229.	Zenkevich, 1997	Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-Innowax FSC	1726.	Viljoen, Subramoney, et al., 2005	60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
Capillary	Carbowax 20M	1710.	Vinogradov, 2004	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Juliani, Koroch, et al., 2002
Juliani, H.R., Jr.; Koroch, A.R.; Juliani, H.R.; Trippi, V.S.; Zygadlo, J.A., Intraespecific variation in leafoils of Lippia junelliana (mold.) tronc, Biochem. Syst. Ecol., 2002, 30, 2, 163-170, https://doi.org/10.1016/S0305-1978(01)00067-9 . [all data]

Simoniatto, Bonani, et al., 2007
Simoniatto, E.; Bonani, V.F.L.; Morel, A.F.; Poppi, N.R.; Raposo, J.L., Jr.; Stuker, C.Z.; Peruzzo, G.M.; Peres, M.T.L.P.; Hess, S.C., Chemical composition and evaluation of antibacterial and antioxidant activities of the essential oil of Croton urucurana Baillon (Euphorbiaceae) stem bark, J. Braz. Chem., 2007, 18, 5, 879-885, https://doi.org/10.1590/S0103-50532007000500002 . [all data]

Agnaniet, Makani, et al., 2005
Agnaniet, H.; Makani, T.; Akagah, A.; Menut, C.; Bessière, J.M., Volatile constituents and antioxidant activity of essential oils from Lippia multiflora Mold. growing in Gabon, Flavour Fragr. J., 2005, 20, 1, 34-38, https://doi.org/10.1002/ffj.1383 . [all data]

Lorenzo, Loayza, et al., 2002
Lorenzo, D.; Loayza, I.; Dellacassa, E., Composition of the essential oil of Tagetes maxima Kuntze from Bolivia, Flavour Fragr. J., 2002, 17, 2, 115-118, https://doi.org/10.1002/ffj.1062 . [all data]

Pripdeevech and Saansoomchai, 2013
Pripdeevech, P.; Saansoomchai, J., Antibacterial activity and chemical composition of essential oil and various extracts of Fagraea fragrans Roxb. flowers, Chiang Mai J. Sci., 2013, 40, 2, 214-223. [all data]

Vazques, Aimar, et al., 2011
Vazques, A.M.; Aimar, M.L.; Demmel, G.I.; Criado, S.G.; Ruiz, G.M.; Cantero, J.J.; Rossi, L.I.; Velasco, M.I., Determination of volatile organic compounds of Tagetes argentina Cabrera (asteraceae) using HS-SPME analysis, Boletin Latinoamericano y del Caribe Plantas Medicinales y Aromaticas, 2011, 10, 5, 463-469. [all data]

Vazquez, Demmel, et al., 2011
Vazquez, A.M.; Demmel, G.I.; Criado, S.G.; Aimar, M.L.; Cantero, J.; Rossi, L.I.; Velasco, M.I., Phytochemistry of TAgetes minuta L. (Asteraceae) from Cordoba, Argentina: comparative study between essential oil and HS-SPME analyses, Boletin Latinoamericano y del Caribe Plantas Medicinales y Aromaticas, 2011, 10, 4, 351-362. [all data]

El-Massry, El-Ghorab, et al., 2009
El-Massry, K.F.; El-Ghorab, A.H.; Shaaban, H.A.; Shibamoto, T., Chemical compositions and antioxidant/antimicrobial activities of various samples prepared from Schinus terebinthifolius leaves cultivated in Egipt, J. Agric. Food Chem., 2009, 57, 12, 5265-5270, https://doi.org/10.1021/jf900638c . [all data]

Pontes, de Olivera, et al., 2007
Pontes, W.J.T.; de Olivera, J.C.G.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim Jr.; de Olivera, J.V.; Barros, R.; Schwartz, M.O.E., Chemical composition and acaridical activity of the leaf and fruit essential oils of Protium heptaphyllum (Aubl.) Marchand (Burseraceae), Acta Amazonica, 2007, 37, 1, 103-110, https://doi.org/10.1590/S0044-59672007000100012 . [all data]

Morteza-Semnani and Saeedi, 2005
Morteza-Semnani, K.; Saeedi, M., The essential oil composition of Phlomis bruguieri Desf. from Iran, Flavour Fragr. J., 2005, 20, 3, 344-346, https://doi.org/10.1002/ffj.1459 . [all data]

Pala-Paul, Perez-Alonso, et al., 2005
Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Essential oil composition of the different parts of Eryngium bourgatii Gouan from Spain, J. Chromatogr. A, 2005, 1074, 1-2, 235-239, https://doi.org/10.1016/j.chroma.2005.03.036 . [all data]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [all data]

Barros-Filho, Nunes, et al., 2004
Barros-Filho, B.A.; Nunes, F.M.; de Oliveira, M.C.F.; Mafezoli, J.; Andrade-Neto, M.; Silveira, E.R.; Pirani, J.R., Volatile constituents from Esenbeckia almawillia (Rutaceae), Biochem. Syst. Ecol., 2004, 32, 9, 817-821, https://doi.org/10.1016/j.bse.2004.02.003 . [all data]

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

Singh, Singh, et al., 2003
Singh, G.; Singh, O.P.; de Lampasona, M.P.; Catalán, C.A.N., Studies on essential oils. Part 35: chemical and biocidal investigations on Tagetes erecta leaf volatile oil, Flavour Fragr. J., 2003, 18, 1, 62-65, https://doi.org/10.1002/ffj.1158 . [all data]

Zenkevich, 1997
Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 1997, 33, 1, 16-28. [all data]

Viljoen, Subramoney, et al., 2005
Viljoen, A.M.; Subramoney, S.; van Vuuren, S.F.; Baser, K.H.C.; Demirci, B., The composition, geographical variation and antimicrobial activity of Lippia javanica (Verbenaceae) leaf essential oils, J. Ethnopharmacol., 2005, 96, 1-2, 271-277, https://doi.org/10.1016/j.jep.2004.09.017 . [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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