CHEBI:168288 - Ethyl 2-benzylacetoacetate

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ChEBI Name Ethyl 2-benzylacetoacetate
ChEBI ID CHEBI:168288
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C13H16O3
Net Charge 0
Average Mass 220.268
Monoisotopic Mass 220.10994
InChI InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKey XDWQYMXQMNUWID-UHFFFAOYSA-N
SMILES O(C(=O)C(CC1=CC=CC=C1)C(=O)C)CC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ethyl 2-benzylacetoacetate (CHEBI:168288) is a oxo carboxylic acid (CHEBI:25754)
IUPAC Name
ethyl 2-benzyl-3-oxobutanoate
Manual Xrefs Databases
216124 ChemSpider
HMDB0040424 HMDB
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Registry Number Type Source
620-79-1 CAS Registry Number ChemIDplus