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
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| NIST MS number | 414001 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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; Tstart: 80. C |
| Capillary | ZB-5 | 1597. | Simoniatto, Bonani, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| 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
| 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; Tstart: 60. C; Tend: 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; Tstart: 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
| 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
| 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; Tstart: 40. C; Tend: 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; Tstart: 45. C; Tend: 220. C |
| Capillary | DB-Wax | 2107. | Mölleken, Sinnwell, et al., 1998 | 30. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 45. C; Tend: 220. C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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