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)
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	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

View large format table.

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

View large format table.

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

View large format table.

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

Go To: Top, Gas Chromatography, Notes

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

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.