EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:64820 - 3,4-dimethylbenzoate

ChEBI IDCHEBI:64820
ChEBI Name3,4-dimethylbenzoate
Stars
DefinitionA dimethylbenzoate in which the two methyl groups are located at positions 3 and 4.
Last Modified23 July 2012
Submittermwilliams
DownloadsMolfile
FormulaC9H9O2
Net Charge-1
Average Mass149.169
Monoisotopic Mass149.06080
SMILESCc1ccc(C(=O)[O-])cc1C
InChIInChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)/p-1
InChIKeyOPVAJFQBSDUNQA-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
3,4-dimethylbenzoate (CHEBI:64820) has functional parent benzoate (CHEBI:16150)
3,4-dimethylbenzoate (CHEBI:64820) is a dimethylbenzoate (CHEBI:64813)
3,4-dimethylbenzoate (CHEBI:64820) is conjugate base of 3,4-dimethylbenzoic acid (CHEBI:64818)
Incoming Relation(s)
3,4-dimethylbenzoic acid (CHEBI:64818) is conjugate acid of 3,4-dimethylbenzoate (CHEBI:64820)
IUPAC Name 
3,4-dimethylbenzoate
Synonym  Source
3,4-dimethylbenzoate anionChEBI
Manual XrefsDatabases
HMDB0002237HMDB
Registry NumbersSources
Reaxys:3904796Reaxys