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CHEBI:87686 - ethyl 4-tert-butylbenzoate

Default Structure
ChEBI IDCHEBI:87686
ChEBI Nameethyl 4-tert-butylbenzoate
Stars
ASCII Nameethyl 4-tert-butylbenzoate
DefinitionA benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol.
Last Modified27 August 2015
Submitternamrata
DownloadsMolfile
FormulaC13H18O2
Net Charge0
Average Mass206.285
Monoisotopic Mass206.13068
SMILESCCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKeyLIQWHXBLFOERRD-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
ethyl 4-tert-butylbenzoate (CHEBI:87686) has role metabolite (CHEBI:25212)
ethyl 4-tert-butylbenzoate (CHEBI:87686) is a benzoate ester (CHEBI:36054)
IUPAC Name 
ethyl 4-tert-butylbenzoate
Synonyms  Source
4-tert-butylbenzoic acid ethyl esterChEBI
ethyl 4-(1,1-dimethylethyl)benzoateChemIDplus
Registry NumbersSources
Reaxys:2259514Reaxys
CAS:5406-57-5ChemIDplus
CAS:5406-57-5NIST Chemistry WebBook