CHEBI:87686 - ethyl 4-tert-butylbenzoate

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ChEBI Name ethyl 4-tert-butylbenzoate
ChEBI ID CHEBI:87686
ChEBI ASCII Name ethyl 4-tert-butylbenzoate
Definition A benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C13H18O2
Net Charge 0
Average Mass 206.281
Monoisotopic Mass 206.13068
InChI InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey LIQWHXBLFOERRD-UHFFFAOYSA-N
SMILES C1=CC(=CC=C1C(C)(C)C)C(OCC)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
4-tert-butylbenzoic acid ethyl ester ChEBI
ethyl 4-(1,1-dimethylethyl)benzoate ChemIDplus
Registry Numbers Types Sources
2259514 Reaxys Registry Number Reaxys
5406-57-5 CAS Registry Number ChemIDplus
5406-57-5 CAS Registry Number NIST Chemistry WebBook
Last Modified
27 August 2015