CHEBI:87320 - ethyl 3,3,4-trimethylpentanoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ethyl 3,3,4-trimethylpentanoate
ChEBI ID CHEBI:87320
Definition A carboxylic ester obtained by the formal condensation of the carboxy group of 3,3,4-trimethylpentanoic acid with ethanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C10H20O2
Net Charge 0
Average Mass 172.26460
Monoisotopic Mass 172.14633
InChI InChI=1S/C10H20O2/c1-6-12-9(11)7-10(4,5)8(2)3/h8H,6-7H2,1-5H3
InChIKey SVZSYBFQSHHBQJ-UHFFFAOYSA-N
SMILES CCOC(=O)CC(C)(C)C(C)C
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 3,3,4-trimethylpentanoate (CHEBI:87320) has role metabolite (CHEBI:25212)
ethyl 3,3,4-trimethylpentanoate (CHEBI:87320) is a carboxylic ester (CHEBI:33308)
IUPAC Name
ethyl 3,3,4-trimethylpentanoate
Synonym Source
3,3,4-trimethyl-pentanoic acid ethyl ester ChEBI
Registry Number Type Source
4243035 Reaxys Registry Number Reaxys
Last Modified
06 September 2021