9-epi-Caryophyllene

Formula: C₁₅H₂₄
Molecular weight: 204.3511
IUPAC Standard InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1
IUPAC Standard InChIKey: NPNUFJAVOOONJE-QWAJQTJBSA-N
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:
- 9-epi-β-Caryophyllene
Stereoisomers:
Other names: (E)-Caryophyllene, epi-
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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	DB-5	1476.	Morteza-Semnani, Azadbakht, et al., 2004	30. m/0.25 mm/0.25 μm, He, 60. C @ 4. min, 4. K/min; T_end: 220. C
Capillary	DB-5	1460.	Moreira, Sousa, et al., 2001	H2, 3. K/min; Column length: 30. m; Column diameter: 0.20 mm; T_start: 60. C; T_end: 240. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1467.	Moreira, Sousa, et al., 2001	H2; Column length: 30. m; Column diameter: 0.20 mm; Program: not specified

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	1465.	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	HP-5	1469.	Isidorov, Krajewska, et al., 2004	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 40. C; T_end: 250. C
Capillary	DB-5	1453.	Högnadóttir and Rouseff, 2003	30. m/0.32 mm/0.5 μm, 7. K/min, 265. C @ 5. min; T_start: 40. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1467.	Morteza-Semnani and Saeedi, 2003	30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; T_end: 275. C
Capillary	SPB-5	1470.	Cornu, Carnat, et al., 2001	He, 40. C @ 5. min, 3. K/min, 220. C @ 15. min; Column length: 60. m; Column diameter: 0.32 mm
Capillary	DB-1	1464.0	Santos, Moreira, et al., 2001	He, 3. K/min; Column length: 30. m; Column diameter: 0.2 mm; T_start: 60. C; T_end: 240. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1554.	Giuseppe, Manuela, et al., 2005	30. m/0.25 mm/0.25 μm, He; Program: 35C(5min) => 2C/min => 173C(1min) => 15C/min => 210C(5min)

References

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Morteza-Semnani, Azadbakht, et al., 2004
Morteza-Semnani, K.; Azadbakht, M.; Goodarzi, A., The essential oils composition of Phlomis herba-venti L. leaves and flowers of Iranian origin, Flavour Fragr. J., 2004, 19, 1, 29-31, https://doi.org/10.1002/ffj.1268 . [all data]

Moreira, Sousa, et al., 2001
Moreira, D.L.; Sousa, P.O.; Pereira, N.A.; Cardoso, G.L., Effect of leaf essential oil from Piper solmsianum C.DC. in mice behaviour, An. Acad. Bras. Cienc., 2001, 73, 1, 1-7, https://doi.org/10.1590/S0001-37652001000100004 . [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]

Isidorov, Krajewska, et al., 2004
Isidorov, V.A.; Krajewska, U.; Vinogorova, V.T.; Vetchinnikova, L.V.; Fuksman, I.L.; Bal, K., Gas chromatographic analysis of essential oil from buds of different birch species with preliminary partition of components, Biochem. Syst. Ecol., 2004, 32, 1, 1-13, https://doi.org/10.1016/S0305-1978(03)00175-3 . [all data]

Högnadóttir and Rouseff, 2003
Högnadóttir, Á.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 2003, 998, 1-2, 201-211, https://doi.org/10.1016/S0021-9673(03)00524-7 . [all data]

Morteza-Semnani and Saeedi, 2003
Morteza-Semnani, K.; Saeedi, M., Constituents of the essential oil of Commiphora myrrha (Nees) Engl. var. molmol, J. Essent. Oil Res., 2003, 15, 1, 50-51, https://doi.org/10.1080/10412905.2003.9712264 . [all data]

Cornu, Carnat, et al., 2001
Cornu, A.; Carnat, A.-P.; Martin, B.; Coulon, J.-B.; Lamaison, J.-L.; Berdagué, J.-L., Solid-phase microextraction of volatile components from natural grassland plants, J. Agric. Food Chem., 2001, 49, 1, 203-209, https://doi.org/10.1021/jf0008341 . [all data]

Santos, Moreira, et al., 2001
Santos, P.R.; Moreira, D.L.; Guimaraes, E.F.; Kaplan, M.A.C., Essential oil analysis of 10 piperaceae species from the Brazilian Atlantic forest, Phytochemistry, 2001, 58, 4, 547-551, https://doi.org/10.1016/S0031-9422(01)00290-4 . [all data]

Giuseppe, Manuela, et al., 2005
Giuseppe, Z.; Manuela, G.; Marta, B.; Vincenzo, G., Application of artificial neural network on mono- and sesquiterpenes compounds determined by headspace solid-phase microextraction-gas chromatography-mass spectrometry for the Piedmont ricotta cheese traceability, J. Chromatogr. A, 2005, 1071, 1-2, 247-253, https://doi.org/10.1016/j.chroma.2004.11.083 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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