Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2015-07-20 21:52:56 UTC
Primary IDFDB003271
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropanal
DescriptionFound in tea, beer, sake, brandy, fresh fruits (apple, banana, cherry etc.), breads, cooked pork, and spearmint oil
CAS Number78-84-2
Structure
Thumb
Synonyms
SynonymSource
α-methylpropionaldehydebiospider
2-Methyl-1-propanalbiospider
2-METHYL-PROPANALbiospider
2-Methyl-propionaldehydeHMDB
2-methylpropanal (isobutanal)biospider
2-Methylpropanal oximebiospider
2-Methylpropionaldehydebiospider
a-MethylpropionaldehydeGenerator
alpha -MethylpropionaldehydeHMDB
Alpha-methylpropionaldehydebiospider
Butyric iso aldehydebiospider
FEMA 2220db_source
Iso-butyraldehydebiospider
iso-C3H7CHObiospider
Isobutaldehydebiospider
Isobutanaldb_source
Isobutyl aldehy debiospider
Isobutyl aldehydebiospider
Isobutylaldehydebiospider
Isobutyralbiospider
Isobutyraldehydbiospider
Isobutyraldehydedb_source
Isobutyraldehyde oximebiospider
Isobutyric aldehydebiospider
Isobutyryl aldehydebiospider
Isopropyl aldehydebiospider
Isopropyl formaldehydebiospider
Isopropylaldehydebiospider
Isopropylformaldehydebiospider
Methyl propanalbiospider
Methylpropanalbiospider
Propanal, 2-methyl-biospider
Propionaldehyde, 2-methyl-biospider
So-butyl aldehydebiospider
Valine aldehydebiospider
α-methylpropionaldehydeGenerator
Predicted Properties
PropertyValueSource
Water Solubility53.7 g/LALOGPS
logP0.6ALOGPS
logP0.86ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
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
Bioavailability1ChemAxon
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 KeyInChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N
Isomeric SMILESCC(C)C=O
Average Molecular Weight72
Monoisotopic Molecular Weight72
Classification
DescriptionThis compound 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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentShort-chain aldehydes
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-987cd15323d99af9f551View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1fed4d315b146112b21eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-dc3ff3769744ad1ee9d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-58d96802e35b00bb3438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-935757dca5822bf99c59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-70f55b8222bfdf58adb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-def551c4e49daf8d790bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-db936d35c1e102f7ca97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-342576c8a51a5b054f42View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-cb6baf74480a5a4ab1edView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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).