2-Butenal, 3-methyl-

Formula: C₅H₈O
Molecular weight: 84.1164
IUPAC Standard InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
IUPAC Standard InChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-N
CAS Registry Number: 107-86-8
Chemical structure:
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Other names: Crotonaldehyde, 3-methyl-; β-Methylcrotonaldehyde; β,β-Dimethylacrolein; Prenal; Senecialdehyde; Senecioaldehyde; 3-Methyl-2-butenal; 3-Methylcrotonaldehyde; 3,3-Dimethylacrolein; 3-Methylbut-2-enal; 3-Methyl-2-butenaldehyde; NSC 149164; β,β-Dimethylacrylic aldehyde; 3-methyl-2-butenal (prenal)
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Van Den Dool and Kratz RI, non-polar column, custom temperature program

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-5	CP-Sil 8CB-MS	DB-1	DB-5
Column length (m)	30.	30.	60.	60.	30.
Carrier gas		He	He	He	H2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
Program	40C(2min) => 4C/min => 220C => 20C/min => 280C	5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min)	0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C	-20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C	40C(5min) => 2C/min => 220C => 5C/min => 250C(15min)
I	796.	758.	791.	753.	744.
Reference	Sampaio and Nogueira, 2006	Engel, Baty, et al., 2002	Elmore, Mottram, et al., 2000	Eri, Khoo, et al., 2000	Boulanger, Chassagne, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes

Sampaio and Nogueira, 2006
Sampaio, T.S.; Nogueira, P.C.L., Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity, Food Chem., 2006, 95, 4, 606-610, https://doi.org/10.1016/j.foodchem.2005.01.038 . [all data]

Engel, Baty, et al., 2002
Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 2002, 50, 22, 6459-6467, https://doi.org/10.1021/jf025579u . [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 2000, 55, 2, 149-159, https://doi.org/10.1016/S0309-1740(99)00137-0 . [all data]

Eri, Khoo, et al., 2000
Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 2000, 48, 4, 1140-1149, https://doi.org/10.1021/jf9911850 . [all data]

Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J., Free and bound flavour components of amazonian fruits. 1: Bacuri, Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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