Megastigma-4,6(E),8(E)-triene

Formula: C₁₃H₂₀
Molecular weight: 176.2979
IUPAC Standard InChI: InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+
IUPAC Standard InChIKey: BYDQKMZEOZVIJM-HFACTSAFSA-N
CAS Registry Number: 51468-86-1
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:
Stereoisomers:
Other names: Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,E)-; 1-(But-2-enylidene)-2,6,6-trimethylcyclohex-2-ene, (E,E)-; Megastigme-4,6(E),8(E)-triene; 6-[2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene, (E,E)-; Cyclohexene, 6-(2E)-2-buten-1-ylidene-1,5,5-trimethyl-, (6E)-; 1-(but-2-enylidene)-2,6,6-trimethylcyclohex-2-ene[megastigma-4,6(E),8(E)-triene]
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
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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	HP-5	1360.	Mahattanatawee, Goodner, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min, 250. C @ 15. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	1568.	Riu-Aumatell, Lopez-Tamames, et al., 2005	30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 3. K/min, 240. C @ 10. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	OV-1	1315.	Hu, Liang, et al., 2010	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 3. min, 5. K/min, 250. C @ 2. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1329.	Riu-Aumatell, Lopez-Tamames, et al., 2005	Program: not specified
Capillary	HP-5MS	1273.	Kanakis, Daferera, et al., 2004	30. m/0.25 mm/0.25 μm, He; Program: 50C(3min) => 3C/min) => 180C => 15C/min => 250C(5min)

References

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Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [all data]

Riu-Aumatell, Lopez-Tamames, et al., 2005
Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 2005, 53, 20, 7837-7843, https://doi.org/10.1021/jf051397z . [all data]

Hu, Liang, et al., 2010
Hu, C.-D.; Liang, Y.-Z.; Guo, F.-Q.; Li, X.-R.; Wang, W.-P., Determination of essential oil composition from Osmanthus fragrans tea by GC-MS combined with a chemometric resolution method, Molecules, 2010, 15, 5, 3683-3693, https://doi.org/10.3390/molecules15053683 . [all data]

Kanakis, Daferera, et al., 2004
Kanakis, C.D.; Daferera, D.J.; Tarantilis, P.A.; Polissiou, M.G., Qualitative determination of volatile compounds and quantitative evaluation of safranal and 4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde (HTCC) in Greek saffron, J. Agric. Food Chem., 2004, 52, 14, 4515-4521, https://doi.org/10.1021/jf049808j . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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