Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2018-01-25 19:39:10 UTC
Primary IDFDB008127
Secondary Accession Numbers
  • FDB004697
  • FDB008129
Chemical Information
FooDB Name2-Methylbutanal
Description(±)-2-methylbutanal, also known as 2-methylbutyraldehyde, is a member of the class of compounds known as short-chain aldehydes. Short-chain aldehydes are an aldehyde with a chain length containing between 2 and 5 carbon atoms (±)-2-methylbutanal is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-2-methylbutanal can be found primarily in feces and saliva. Within the cell, (±)-2-methylbutanal is primarily located in the cytoplasm. It can also be found in the extracellular space.
CAS Number96-17-3
Structure
Thumb
Synonyms
SynonymSource
2-MethylbutyraldehydeChEBI
(+/-)-2-methylbutanalHMDB
(+/-)-2-methylbutyraldehydeHMDB
(RS)-2-MethylbutanalHMDB
2-MethylbutanalHMDB
2-Ethylpropanalmanual
2-Formylbutanemanual
2-Methyl-1-butanalmanual
2-Methylbutyric aldehydemanual
Acetaldehyde, ethylmethyl-manual
alpha-2-Methyl-n-butanalmanual
alpha-Methylbutanalmanual
alpha-Methylbutyraldehydemanual
alpha-Methylbutyric aldehydemanual
Butanal, 2-methyl-manual
Butyraldehyde, 2-methyl-manual
FEMA 2691db_source
Methyl ethyl acetaldehydemanual
Methylethylacetaldehydemanual
Predicted Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP1.19ALOGPS
logP1.31ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.52 m³·mol⁻¹ChemAxon
Polarizability10.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O
IUPAC name2-methylbutanal
InChI IdentifierInChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChI KeyBYGQBDHUGHBGMD-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C=O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
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

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-04affbdbae7bb9cbfa4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-390a4b3c076ffaaa9654View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-cdf0813b6616fa1c4d43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0303b3443c166f727166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-390a4b3c076ffaaa9654View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-cdf0813b6616fa1c4d43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0303b3443c166f727166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-688dccbda58eb29796c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-f57c47d0ebb97da44ae3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-6b04569d385f51b105d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-688dccbda58eb29796c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-f57c47d0ebb97da44ae3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-6b04569d385f51b105d7View in MoNA
MSMass Spectrum (Electron Ionization)splash10-056u-9000000000-b29f180de83837c2e156View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC02223
Pubchem Compound ID7284
Pubchem Substance IDNot Available
ChEBI ID16182
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDCL26-H:DCL26-H
EAFUS ID2284
Dr. Duke ID2-METHYL-BUTYRALDEHYDE|2-METHYL-BUTYR-2-ALDEHYDE|2-METHYL-BUTANAL|BUTANAL-2-METHYL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID96-17-3
GoodScent IDrw1008921
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
cocoa
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  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
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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).