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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:43 UTC
Update Date2020-02-26 21:44:05 UTC
HMDB IDHMDB0029639
Secondary Accession Numbers
  • HMDB29639
Metabolite Identification
Common Name(4-Methylphenyl)acetaldehyde
Description(4-Methylphenyl)acetaldehyde, also known as p-tolyl-acetaldehyde or 4-methylbenzeneacetaldehyde, 9CI, belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde (4-Methylphenyl)acetaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa) (4-Methylphenyl)acetaldehyde is a sweet, cortex, and fresh tasting compound. Outside of the human body,.
Structure
Data?1582753445
Synonyms
ValueSource
4-Methyl-benzeneacetaldehydeHMDB
4-MethylbenzeneacetaldehydeHMDB
4-Methylbenzeneacetaldehyde, 9ciHMDB
FEMA 3071HMDB
p-MethylphenylacetaldehydeHMDB
p-Tolyl-acetaldehydeHMDB
p-TolylacetaldehydeHMDB
p-Tolylacetaldehyde, 8ciHMDB
p-TolylactaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2-(4-methylphenyl)acetaldehyde
Traditional Namebenzeneacetaldehyde, 4-methyl-
CAS Registry Number104-09-6
SMILES
CC1=CC=C(CC=O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
InChI KeyCIXAYNMKFFQEFU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Toluene
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point40 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP2.06ALOGPS
logP1.97ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.48 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc0-5900000000-e2eb710d0c7df2f4a16dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-320bab540868d88eb861Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1900000000-93f81f952c27e3164072Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9600000000-3bcaf0c912298e62d6cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-02c352d75a7f9d67895eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-eddc8659b68819df5f59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-948d87a56a9342f3a0b7Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000809
KNApSAcK IDNot Available
Chemspider ID21159447
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61006
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.. .