Isoelemicin

Formula: C₁₂H₁₆O₃
Molecular weight: 208.2536
IUPAC Standard InChI: InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+
IUPAC Standard InChIKey: RRXOQHQFJOQLQR-AATRIKPKSA-N
CAS Registry Number: 487-12-7
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:
- cis-Isoelemicine
- Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, (E)-
Stereoisomers:
- (Z )-Isoelimicin
Other names: Benzene, 5(1-propenyl)-1,2,3-trimethoxy; (E)-Isoelemicin; trans-Isoelemicin; Isoelemicine; (E)-isoelemicine; trans-Isoelemicine
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
Options:
- Switch to SI units

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	BP-1	1595.	Ekundayo, Laakso, et al., 1988	H2, 65. C @ 2. min, 5. K/min; Column length: 50. m; Column diameter: 0.33 mm; T_end: 220. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1643.	Santos, Andrade, et al., 1998	30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 240C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1581.	Zhang, Xu, et al., 2005	30. m/0.25 mm/0.25 μm, N2, 45. C @ 10. min, 2.5 K/min, 180. C @ 20. min
Capillary	HP-1	1612.	Nath, Sarma, et al., 2002	24. m/0.32 mm/0.17 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1649.	Andrade, Sampaio, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 4C/min => 220C => 20C/min => 280C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	2399.	Chevance and Farmer, 1999	40. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1577.	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	HP-5	1646.	Bousaada, Ammar, et al., 2008	30. m/0.25 mm/0.25 μm, Nitrogen, 50. C @ 1. min, 5. K/min, 280. C @ 1. min
Capillary	HP-5	1657.	Bertrand, Comte, et al., 2006	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 250. C
Capillary	SE-54	1644.	Kilic, Hafizoglu, et al., 2004	30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 2. K/min; T_end: 260. C
Capillary	HP-5	1650.	Yassa, Akhani, et al., 2003	30. m/0.25 mm/0.32 μm, He, 60. C @ 30. min, 5. K/min; T_end: 250. C
Capillary	RSL-200	1596.	Jirovetz, Buchbauer, et al., 2002	30. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 6. K/min, 280. 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	1610.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	2390.	Vinogradov, 2004	Program: not specified
Capillary	HP-Innowax FSC	2403.	Kaya, Demirci, et al., 2003	60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C

References

Go To: Top, Gas Chromatography, Notes

Ekundayo, Laakso, et al., 1988
Ekundayo, O.; Laakso, I.; Adegbola, R.-M.; Oguntimein, B.; Sofowora, A.; Hiltunen, R., Essential oil constituents of Ashanti pepper (Piper guineense) fruits (berries), J. Agric. Food Chem., 1988, 36, 5, 880-882, https://doi.org/10.1021/jf00083a001 . [all data]

Santos, Andrade, et al., 1998
Santos, A.S.; Andrade, E.H.A.; Zoghbi, M.G.B.; Maia, J.G.S., Volatile constituents of fruits of Annona glabra L. from Brazil, Flavour Fragr. J., 1998, 13, 3, 148-150, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<148::AID-FFJ711>3.0.CO;2-Y . [all data]

Zhang, Xu, et al., 2005
Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X., Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae), Flavour Fragr. J., 2005, 20, 3, 318-320, https://doi.org/10.1002/ffj.1423 . [all data]

Nath, Sarma, et al., 2002
Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 2002, 30, 2, 151-162, https://doi.org/10.1016/S0305-1978(01)00066-7 . [all data]

Andrade, Sampaio, et al., 2007
Andrade, M.S.; Sampaio, T.S.; Nogueira, P.C.L.; Ribeiro, A.S.; Bittrich, V.; Amaral, M.C.E., Volatile compounds of the leaves, flowers and fruits of Kielmeyera rugosa Choisy (Clusiaceae), Flavour Fragr. J., 2007, 22, 1, 49-52, https://doi.org/10.1002/ffj.1751 . [all data]

Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5161-5168, https://doi.org/10.1021/jf9905166 . [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]

Bousaada, Ammar, et al., 2008
Bousaada, O.; Ammar, S.; Saidana, D.; Chriaa, J.; Chraif, I.; Daami, M.; Helal, A.N.; Mighri, Z., Chemical composition and antimicrobial activity of volatile components from capitula and aerial parts of Rhaponticum acaule DC growing wild in Tunisia, Microbiol. Res., 2008, 163, 1, 87-95, https://doi.org/10.1016/j.micres.2007.02.010 . [all data]

Bertrand, Comte, et al., 2006
Bertrand, C.; Comte, G.; Piola, F., Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species, Biochem. Syst. Ecol., 2006, 34, 5, 371-375, https://doi.org/10.1016/j.bse.2005.12.005 . [all data]

Kilic, Hafizoglu, et al., 2004
Kilic, A.; Hafizoglu, H.; Kollmannsberger, H.; Nitz, S., Volatile constituents and key odorants in leaves, buds, flowers, and fruits of Laurus nobilis L., J. Agric. Food Chem., 2004, 52, 6, 1601-1606, https://doi.org/10.1021/jf0306237 . [all data]

Yassa, Akhani, et al., 2003
Yassa, N.; Akhani, H.; Aqaahmadi, M.; Salimian, M., Essential oils from two endemic species of Apiaceae from Iran, Z. Naturforsch. C:, 2003, 58, 459-463. [all data]

Jirovetz, Buchbauer, et al., 2002
Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Geissler, M., Aroma compound analysis of Piper nigrum and Piper guineense essential oils from Cameroon using solid-phase microextraction-gas chromatography, solid-phase microextraction-gas chromatography-mass spectrometry and olfactometry, J. Chromatogr. A, 2002, 976, 1-2, 265-275, https://doi.org/10.1016/S0021-9673(02)00376-X . [all data]

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

Kaya, Demirci, et al., 2003
Kaya, A.; Demirci, B.; Baser, K.H.C., The essential oil of Seseli tortuosum L. growing in Turkey, Flavour Fragr. J., 2003, 18, 2, 159-161, https://doi.org/10.1002/ffj.1162 . [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.