3-Hexenal

Formula: C₆H₁₀O
Molecular weight: 98.1430
IUPAC Standard InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
IUPAC Standard InChIKey: GXANMBISFKBPEX-ONEGZZNKSA-N
CAS Registry Number: 4440-65-7
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:
- (E)-3-hexenal
- (E)-3-Heptenal
Stereoisomers:
- 3-Hexenal, (Z)-
- (Z)-3-Hexenal
Other names: Hex-3-enal
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

Column type	Active phase	I	Reference	Comment
Capillary	HP-1	773.	Cavalli, Fernandez, et al., 2003	50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min
Capillary	HP-1	769.	Cavalli, Fernandez, et al., 2003	50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min
Capillary	HP-1	774.	Cavalli, Fernandez, et al., 2003	50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min

Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	802.7	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Capillary	BPX-5	818.	Elmore, Mottram, et al., 1997	50. m/0.32 mm/0.5 μm, He; Program: 0C (10min) => 40C/min => 40C (2min) => 4C/min => 280C

Column type	Active phase	I	Reference	Comment
Capillary	HP-1	771.	Cavalli, Fernandez, et al., 2004	50. m/0.2 mm/0.33 μm, N2, 2. K/min, 250. C @ 20. min; T_start: 60. C

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1146.	Acree and Arn, 2004	Program: not specified

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Cavalli, Fernandez, et al., 2003
Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 2003, 51, 26, 7709-7716, https://doi.org/10.1021/jf034834n . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Elmore, Mottram, et al., 1997
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Novel thiazoles and 3-thiazolines in cooked beef aroma, J. Agric. Food Chem., 1997, 45, 9, 3603-3607, https://doi.org/10.1021/jf970066m . [all data]

Cavalli, Fernandez, et al., 2004
Cavalli, J.-F.; Fernandez, X.; Lizzani-Cievelier, L.; Loiseau, A.-M., Characterization of volatile compounds of French and Spanish virgin olive oil by HS-SPME: identification of quality-freshness markers, Food Chem., 2004, 88, 1, 151-157, https://doi.org/10.1016/j.foodchem.2004.04.003 . [all data]

Acree and Arn, 2004
Acree, T.; Arn, H., Flavornet, 2004, retrieved from http://www.flavornet.org/. [all data]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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