Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:43 UTC
Update Date2021-10-13 06:01:53 UTC
HMDB IDHMDB0029639
Secondary Accession Numbers
  • HMDB29639
Metabolite Identification
Common Name(4-Methylphenyl)acetaldehyde
Description(4-Methylphenyl)acetaldehyde 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 a sweet, cortex, and fresh tasting compound. Based on a literature review very few articles have been published on (4-Methylphenyl)acetaldehyde.
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

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point40 °CNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1162 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP2.239 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP10(2.06) g/LALOGPS
logP10(1.97) g/LChemAxon
logS10(-2.5) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.6931661259
DarkChem[M-H]-125.70831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Methylphenyl)acetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc0-5900000000-e2eb710d0c7df2f4a16d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Methylphenyl)acetaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 10V, Positive-QTOFsplash10-000i-0900000000-320bab540868d88eb8612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 20V, Positive-QTOFsplash10-00kr-1900000000-93f81f952c27e31640722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 40V, Positive-QTOFsplash10-0693-9600000000-3bcaf0c912298e62d6cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-02c352d75a7f9d67895e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 20V, Negative-QTOFsplash10-001i-1900000000-eddc8659b68819df5f592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 40V, Negative-QTOFsplash10-0006-9300000000-948d87a56a9342f3a0b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 10V, Negative-QTOFsplash10-001i-1900000000-873887ea7aa81628e5792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 20V, Negative-QTOFsplash10-0a4i-0900000000-a5ecf0bc371592313e422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 40V, Negative-QTOFsplash10-052f-6900000000-926edbae31e9cf55f94c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 10V, Positive-QTOFsplash10-0006-9500000000-eb114997d3c80cd3db252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 20V, Positive-QTOFsplash10-0006-9300000000-ffed0625fc5896a25a942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Methylphenyl)acetaldehyde 40V, Positive-QTOFsplash10-002f-9100000000-440d97c61f46678516642021-09-22Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1331071
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.. .