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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:44 UTC
Update Date2019-07-23 06:11:21 UTC
HMDB IDHMDB0032603
Secondary Accession Numbers
  • HMDB32603
Metabolite Identification
Common Name2-Hydroxy-4-methylbenzaldehyde
Description2-Hydroxy-4-methylbenzaldehyde, also known as 4-methyl salicylaldehyde or 2,4-cresotaldehyde, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxy-4-methylbenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hydroxy-4-methylbenzaldehyde is an almond, bitter, and phenolic tasting compound. Outside of the human body,. 2-Hydroxy-4-methylbenzaldehyde is a chemical compound.
Structure
Data?1563862281
Synonyms
ValueSource
2,4-CresotaldehydeHMDB
2-Formyl-5-methylphenolHMDB
2-Hydroxy-4-methyl-benzaldehydeHMDB
2-Hydroxy-p-tolualdehydeHMDB
4-Methyl salicylaldehydeHMDB
4-Methyl-2-hydroxybenzaldehydeHMDB
4-Methylsalicyclic aldehydeHMDB
4-MethylsalicylaldehydeHMDB
FEMA 3697HMDB
m-Cresol-6-aldehydeHMDB
m-HomosalicylaldehydeHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name2-hydroxy-4-methylbenzaldehyde
Traditional Name2-hydroxy-4-methylbenzaldehyde
CAS Registry Number698-27-1
SMILES
CC1=CC(O)=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
InChI KeyJODRRPJMQDFCBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • M-cresol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Point60 - 61 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.04 g/LALOGPS
logP1.62ALOGPS
logP2.55ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.05 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, Positivesplash10-000i-1900000000-4052b4a288f06f475324Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-059f-5910000000-cea8942474688b7860d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-fc28f6cad5b71dfa1b93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9b624a6fdedb3b39cf75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9300000000-59642e232473c7fbc15aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-6b594181399136d2a753Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-ce15f1695ea495210bbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9500000000-5167cc652f69e61e920dSpectrum
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 IDFDB010543
KNApSAcK IDNot Available
Chemspider ID55144
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Hydroxy-4-methylbenzaldehyde
METLIN IDNot Available
PubChem Compound61200
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.. .