Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2020-09-17 15:30:26 UTC
Primary IDFDB003271
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropanal
Description2-Methylpropanal, also known as isobutanal or isobutylaldehyde, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length containing between 2 and 5 carbon atoms. 2-Methylpropanal is a clear colorless liquid with an aldehydic, pungent, floral odor. Its odor is also described as that of wet cereal or straw. At very low dilutions it has a pleasant fuirty, banana-like odor. 2-Methylpropanal is found in a number of foods including carrots, coffee beans, maitakes, broad beans, agars, black chokeberries, mustard spinachs, greenthread tea, various wheats, common grapes and oxheart cabbages.
CAS Number78-84-2
Structure
Thumb
Synonyms
SynonymSource
2-MethylpropionaldehydeChEBI
alpha-MethylpropionaldehydeChEBI
IsobutanalChEBI
IsobutylaldehydeChEBI
Isobutyric aldehydeChEBI
a-MethylpropionaldehydeGenerator
Α-methylpropionaldehydeGenerator
2-Methyl-1-propanalHMDB
2-METHYL-propanalHMDB
2-Methyl-propionaldehydeHMDB
alpha -MethylpropionaldehydeHMDB
Butyric iso aldehydeHMDB
FEMA 2220HMDB
Iso-butyraldehydeHMDB
Iso-C3H7CHOHMDB
IsobutaldehydeHMDB
Isobutyl aldehy deHMDB
Isobutyl aldehydeHMDB
IsobutyralHMDB
IsobutyraldehydHMDB
IsobutyraldehydeHMDB
Isobutyryl aldehydeHMDB
Isopropyl aldehydeHMDB
Isopropyl formaldehydeHMDB
IsopropylaldehydeHMDB
IsopropylformaldehydeHMDB
Methyl propanalHMDB
MethylpropanalHMDB
So-butyl aldehydeHMDB
Valine aldehydeHMDB
2-MethylpropanalChEBI
α-methylpropionaldehydebiospider
2-METHYL-PROPANALbiospider
2-methylpropanal (isobutanal)biospider
2-Methylpropanal oximebiospider
Alpha-methylpropionaldehydebiospider
iso-C3H7CHObiospider
Isobutyraldehyde oximebiospider
Propanal, 2-methyl-biospider
Propionaldehyde, 2-methyl-biospider
α-methylpropionaldehydeGenerator
Predicted Properties
PropertyValueSource
Water Solubility53.7 g/LALOGPS
logP0.6ALOGPS
logP0.86ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)17.85ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.92 m³·mol⁻¹ChemAxon
Polarizability8.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8O
IUPAC name2-methylpropanal
InChI IdentifierInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChI KeyAMIMRNSIRUDHCM-UHFFFAOYSA-N
Isomeric SMILESCC(C)C=O
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
Classification
Description belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentShort-chain aldehydes
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointFp -65.9°DFC
Boiling PointBp 63-64°DFC
Experimental Water Solubility89 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.79DFC
Refractive Indexn20D 1.3725DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-987cd15323d99af9f551JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1fed4d315b146112b21eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-987cd15323d99af9f551JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1fed4d315b146112b21eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-dc3ff3769744ad1ee9d0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-58d96802e35b00bb3438JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-935757dca5822bf99c59JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-70f55b8222bfdf58adb0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-def551c4e49daf8d790bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-db936d35c1e102f7ca97JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-342576c8a51a5b054f42JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-cb6baf74480a5a4ab1edJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID6313
ChEMBL IDCHEMBL1404017
KEGG Compound IDC03219
Pubchem Compound ID6561
Pubchem Substance IDNot Available
ChEBI ID48943
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31243
CRC / DFC (Dictionary of Food Compounds) IDCVJ44-T:CVJ44-T
EAFUS ID1883
Dr. Duke ID2-METHYL-PROPANAL|ISOBUTYRALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID78-84-2
GoodScent IDrw1006831
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pungent
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
malt
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).