CHEBI:87388 - diethyl fumarate

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ChEBI Name diethyl fumarate
ChEBI ID CHEBI:87388
Definition A dieter obtained by the formal condensation of fumaric acid with ethanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C8H12O4
Net Charge 0
Average Mass 172.17850
Monoisotopic Mass 172.07356
InChI InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey IEPRKVQEAMIZSS-AATRIKPKSA-N
SMILES CCOC(=O)\C=C\C(=O)OCC
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.
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ChEBI Ontology
Outgoing diethyl fumarate (CHEBI:87388) has functional parent fumaric acid (CHEBI:18012)
diethyl fumarate (CHEBI:87388) has role metabolite (CHEBI:25212)
diethyl fumarate (CHEBI:87388) is a diester (CHEBI:51307)
IUPAC Name
diethyl (2E)-but-2-enedioate
Synonym Source
fumaric acid diethyl ester ChEBI
Registry Numbers Types Sources
623-91-6 CAS Registry Number NIST Chemistry WebBook
623-91-6 CAS Registry Number ChemIDplus
775347 Reaxys Registry Number Reaxys
Last Modified
28 August 2015