2,4-Hexadienoic acid, methyl ester

Formula: C₇H₁₀O₂
Molecular weight: 126.1531
IUPAC Standard InChI: InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3
IUPAC Standard InChIKey: KWKVAGQCDSHWFK-UHFFFAOYSA-N
CAS Registry Number: 1515-80-6
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Stereoisomers:
- Methyl sorbate
Other names: Methyl 2,4-hexadienoate; methyl hexa-2,4-dienoate
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Information on this page:
Other data available:
- Phase change data
- 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, polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1444.	Shiratsuchi, Shimoda, et al., 1993	60. m/0.25 mm/0.25 μm, 50. C @ 4. min, 2. K/min, 230. C @ 30. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Ultra-1	991.	Iwaoka, Zhang, et al., 1993	50. m/0.31 mm/0.17 μm, He, 30. C @ 4. min, 2. K/min; T_end: 210. C
Capillary	DB-1	991.	Takeoka and Butter, 1989	He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; T_end: 210. C
Capillary	DB-1	991.	Takeoka and Butter, 1989	He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; T_end: 210. C

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1019.	Rotsatschakul, Visesanguan, et al., 2009	60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
Capillary	DB-5	1021.	Mateo and Zumalacárregui, 1996	50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)

References

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Shiratsuchi, Shimoda, et al., 1993
Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 1993, 41, 4, 647-652, https://doi.org/10.1021/jf00028a027 . [all data]

Iwaoka, Zhang, et al., 1993
Iwaoka, W.T.; Zhang, X.; Hamilton, R.A.; Chia, C.L.; Tang, C.S., Identifying volatiles in soursop and comparing their changing profiles during ripening, HortScience, 1993, 28, 8, 817-819. [all data]

Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.) in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]

Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S., Changes in volatile compounds during fermentation of nham (Thai fermented sausage), Int. Food Res. J., 2009, 16, 391-414. [all data]

Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 1996, 44, 4, 255-273, https://doi.org/10.1016/S0309-1740(96)00028-9 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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