β-Elemenone

Formula: C₁₅H₂₂O
Molecular weight: 218.3346
IUPAC Standard InChI: InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3
IUPAC Standard InChIKey: ABLPGPHZENVRRH-UHFFFAOYSA-N
CAS Registry Number: 20303-60-0
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: (4S)--trans-β-Elemenone; Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4S,5S)-; 4-Isopropenyl-5-methyl-2-(1-methylethylidene)-5-vinylcyclohexanone, (4S,5S)-; Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4S-trans)-; (E)-β-Elemenone; elemenone
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
Options:
- Switch to calorie-based units

Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	1600.	Melo, Corrêa, et al., 2007	30. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 15. min; T_start: 80. C
Capillary	ZB-5	1597.	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

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1606.5	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1605.	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	DB-5MS	1586.	Marongiu, Porcedda, et al., 2001	30. m/0.25 mm/0.25 μm, He, 3. K/min, 240. C @ 30. min; T_start: 60. C
Capillary	DB-5	1593.0	Gawdzik, Mardarowicz, et al., 1996	30. m/0.25 mm/0.25 μm, 60. C @ 2. min, 4. K/min, 300. C @ 5. min

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1590.	Vinogradov, 2004	Program: not specified
Capillary	Polydimethyl siloxanes	1590.	Zenkevich, 1997	Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	2091.	Mau, Lai, et al., 2003	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 40. C; T_end: 220. C
Capillary	DB-Wax	2099.	Molleken U., Sinnwell V., et al., 1998	30. m/0.25 mm/0.25 μm, N2, 3. K/min; T_start: 45. C; T_end: 220. C
Capillary	DB-Wax	2107.	Mölleken, Sinnwell, et al., 1998	30. m/0.25 mm/0.25 μm, N2, 3. K/min; T_start: 45. C; T_end: 220. C

References

Go To: Top, Gas Chromatography, Notes

Melo, Corrêa, et al., 2007
Melo, R.M.; Corrêa, V.F.S.; Amorim, A.C.L.; Miranda, A.L.P.; Rezende, C.M., Identification of Impact Aroma Compounds in Eugenia uniflora L. (Brazilian Pitanga) Leaf Essential Oil, J. Braz. Chem. Soc., 2007, 18, 1, 179-183, https://doi.org/10.1590/S0103-50532007000100020 . [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]

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

Marongiu, Porcedda, et al., 2001
Marongiu, B.; Porcedda, S.; Porta, G.D.; Reverchon, E., Extraction and isolation of Salvia desoleana and Mentha spicata subsp. insularis essential oils by supercritical CO₂, Flavour Fragr. J., 2001, 16, 5, 384-388, https://doi.org/10.1002/ffj.1021 . [all data]

Gawdzik, Mardarowicz, et al., 1996
Gawdzik, J.; Mardarowicz, M.; Suprynowicz, Z.; Kawka, S.; Wolski, T., Supercritical fluid extraction of essential oils from the fruits of Archangelica off. Hoffm. and their characterization by GC/MS, J. Hi. Res. Chromatogr., 1996, 19, 4, 237-240, https://doi.org/10.1002/jhrc.1240190416 . [all data]

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

Mau, Lai, et al., 2003
Mau, J.-L.; Lai, E.Y.C.; Wang, N.-P.; Chen, C.-C.; Chang, C.-H.; Chyau, C.-C., Composition and antioxidant activity of the essential oil from Curcuma zedoaria, Food Chem., 2003, 82, 4, 583-591, https://doi.org/10.1016/S0308-8146(03)00014-1 . [all data]

Molleken U., Sinnwell V., et al., 1998
Molleken U.; Sinnwell V.; Kubeczka K.H., TThe essential oil composition of fruits from Smyrnium perfoliatum, Phytochemistry, 1998, 47, 6, 1079-1083, https://doi.org/10.1016/S0031-9422(98)80076-9 . [all data]

Mölleken, Sinnwell, et al., 1998
Mölleken, U.; Sinnwell, V.; Kubeczka, K.-H., Essential oil composition of Smyrnium olusatrum, Phytochemistry, 1998, 49, 6, 1709-1714, https://doi.org/10.1016/S0031-9422(98)00195-2 . [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.