EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:20450 - 4-methylsalicylic acid

ChEBI IDCHEBI:20450
ChEBI Name4-methylsalicylic acid
Stars
DefinitionA monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position.
Last Modified13 July 2016
DownloadsMolfile
FormulaC8H8O3
Net Charge0
Average Mass152.149
Monoisotopic Mass152.04734
SMILESCc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKeyNJESAXZANHETJV-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-methylsalicylic acid (CHEBI:20450) has functional parent salicylic acid (CHEBI:16914)
4-methylsalicylic acid (CHEBI:20450) is a monohydroxybenzoic acid (CHEBI:25389)
Synonyms  Source
m-Cresotic acidKEGG COMPOUND
2-Hydroxy-4-methylbenzoic acidKEGG COMPOUND
2-Hydroxy-4-methylbenzoic acidChemIDplus
gamma-Cresotic acidChemIDplus
2-Hydroxy-p-toluic acidChemIDplus
m-Cresotinic acidChemIDplus
Manual XrefsDatabases
C14103KEGG COMPOUND
Registry NumbersSources
Reaxys:2208140Reaxys
CAS:50-85-1KEGG COMPOUND
CAS:50-85-1ChemIDplus
CAS:50-85-1NIST Chemistry WebBook