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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:06 UTC
Update Date2019-07-23 06:10:25 UTC
HMDB IDHMDB0032142
Secondary Accession Numbers
  • HMDB32142
Metabolite Identification
Common Name2,4-Dimethylbenzaldehyde
Description2,4-Dimethylbenzaldehyde, also known as 1-formyl-2,4-dimethylbenzene or 2,4-xylylaldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,4-Dimethylbenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-Dimethylbenzaldehyde is an almond, cherry, and naphthyl tasting compound. Outside of the human body,.
Structure
Data?1563862225
Synonyms
ValueSource
1-Formyl-2,4-dimethylbenzeneHMDB
2,4-Dimethyl-benzaldehydeHMDB
2,4-DimethylbenzenecarboxaldehydeHMDB
2,4-XylylaldehydeHMDB
FEMA 3427HMDB
m-XylylaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2,4-dimethylbenzaldehyde
Traditional Name2,4-dimethylbenzaldehyde
CAS Registry Number15764-16-6
SMILES
CC1=CC(C)=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
InChI KeyGISVICWQYMUPJF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • M-xylene
  • Xylene
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.51 g/LALOGPS
logP2.36ALOGPS
logP2.71ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.19 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, Positivesplash10-00lr-2900000000-650455b3e1856116fd96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-3631c74c20a21583999cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-3e199040a57b1c6d4de7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9200000000-eeed446a5b7f5db8b1c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0896a07663c85909beb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-e6751f543f1365cb1a55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-9800000000-225c3c987cf453dbe21eSpectrum
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 IDFDB008868
KNApSAcK IDNot Available
Chemspider ID21105885
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61814
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.. .