EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:64827 - 2,6-dimethylbenzoic acid

ChEBI IDCHEBI:64827
ChEBI Name2,6-dimethylbenzoic acid
Stars
DefinitionA dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6.
Last Modified23 July 2012
Submittermwilliams
DownloadsMolfile
FormulaC9H10O2
Net Charge0
Average Mass150.177
Monoisotopic Mass150.06808
SMILESCc1cccc(C)c1C(=O)O
InChIInChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyHCBHQDKBSKYGCK-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)
2,6-dimethylbenzoic acid (CHEBI:64827) has functional parent benzoic acid (CHEBI:30746)
2,6-dimethylbenzoic acid (CHEBI:64827) is a dimethylbenzoic acid (CHEBI:64810)
2,6-dimethylbenzoic acid (CHEBI:64827) is conjugate acid of 2,6-dimethylbenzoate (CHEBI:64828)
Incoming Relation(s)
2,6-dimethylbenzoate (CHEBI:64828) is conjugate base of 2,6-dimethylbenzoic acid (CHEBI:64827)
IUPAC Name 
2,6-dimethylbenzoic acid
Synonym  Source
2,6-dimethylbenzene carboxylic acidChEBI
Registry NumbersSources
Reaxys:1863791Reaxys
CAS:632-46-2ChemIDplus
CAS:632-46-2NIST Chemistry WebBook