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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:41 UTC
Update Date2019-07-23 06:11:00 UTC
HMDB IDHMDB0032415
Secondary Accession Numbers
  • HMDB32415
Metabolite Identification
Common Name2-Methyl-4-phenylbutyraldehyde
Description2-Methyl-4-phenylbutyraldehyde, also known as alpha-methyl-benzenebutanal or 4-phenyl-2-methylbutanal, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Methyl-4-phenylbutyraldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862260
Synonyms
ValueSource
2-Methyl-4-phenyl-butyraldehydeHMDB
2-Methyl-4-phenylbutanalHMDB
4-Phenyl-2-methylbutanalHMDB
alpha-Methyl-benzenebutanalHMDB
alpha-MethylbenzenebutanalHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name2-methyl-4-phenylbutanal
Traditional Name2-methyl-4-phenylbutanal
CAS Registry Number40654-82-8
SMILES
CC(CCC1=CC=CC=C1)C=O
InChI Identifier
InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChI KeyRLFLIPVJQTWXKR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP2.83ALOGPS
logP2.88ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.71ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.22 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9500000000-0a07ab1c4012a28d8e58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-54e526c4be1cf9f07ef2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06xx-9600000000-14f86c4054f359eb33fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-f20fa7fa837189ba6dd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4364a1b282366c1e2d13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ed9d434608616db01c50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-cd3a0fac388f0d56d119Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016175
KNApSAcK IDNot Available
Chemspider ID56636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62911
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .