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:
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.
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)
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Options:
- Switch to SI units

Normal alkane 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	SLB-5 MS	SLB-5 MS	Siloxane, 5 % Ph	HP-5 MS	Polydimethyl siloxane, 5 % phenyl
Column length (m)	30.	30.		30.
Carrier gas	Helium	Helium		Helium
Substrate
Column diameter (mm)	0.25	0.25		0.25
Phase thickness (μm)	0.25	0.25		0.25
Program	not specified	not specified	not specified	40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C	not specified
I	780.	791.	781.	782.	781.
Reference	Mondello, 2012	Mondello, 2012	VOC BinBase, 2012	Nance and Setzer, 2011	Skogerson, Wohlgemuth, et al., 2011
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SLB-5 MS	SLB-5 MS	HP-1	DB-5 MS	HP-5
Column length (m)	30.	30.	50.	30.	50.
Carrier gas	Helium	Helium	He	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.2	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.33	0.25	1.05
Program	50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)	not specified	40C(2min) => 2C/min => 200C => 15C/min => 250C (30min)	45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min)	40C(10min) => 5C/min => 200C => 20C/min => 250C(5min)
I	780.	778.	755.	788.	787.
Reference	Costa, De Fina, et al., 2008	Costa, De Fina, et al., 2008	Barra, Baldovini, et al., 2007	Cajka, Hajslova, et al., 2007	Garcia-Estaban, Ansorena, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	BPX-5
Column length (m)	60.
Carrier gas	He
Substrate
Column diameter (mm)	0.32
Phase thickness (μm)	1.
Program	40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min)
I	784.
Reference	Machiels, van Ruth, et al., 2003
Comment	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes

Mondello, 2012
Mondello, L., HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis) in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]

VOC BinBase, 2012
VOC BinBase, The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]

Nance and Setzer, 2011
Nance, M.R.; Setzer, W.N., Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing, J. of Brewing and Distilling, 2011, 2, 2, 16-22. [all data]

Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O., VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [all data]

Barra, Baldovini, et al., 2007
Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L., Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE), Food Chem., 2007, 101, 3, 1279-1284, https://doi.org/10.1016/j.foodchem.2005.12.027 . [all data]

Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E., Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles, J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413 . [all data]

Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 2004, 84, 11, 1364-1370, https://doi.org/10.1002/jsfa.1826 . [all data]

Machiels, van Ruth, et al., 2003
Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 2003, 60, 4, 755-764, https://doi.org/10.1016/S0039-9140(03)00133-4 . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, 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.