6661 <common-name>ETHYL 2-ACETYL-3-PHENYLPROPIONATE</common-name> <description>ETHYL 2-ACETYL-3-PHENYLPROPIONATE is an organic compound with the formula C13H16O3 and an average molecular weight of 220.26 g/mol. ETHYL 2-ACETYL-3-PHENYLPROPIONATE belongs to the beta-keto acids and derivatives, a subclass of keto acids and derivatives within the organic compounds. This substance is categorized under the superclass of organic acids and derivatives. In industrial applications, it is used as a nutrient and a flavouring agent.</description> <cas>620-79-1</cas> <pubchem-id>246929</pubchem-id> <chemical-formula>C13H16O3</chemical-formula> <weight>220.26</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T02:03:39Z</created-at> <updated-at type="dateTime">2026-08-19T00:43:28Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCOC(=O)C(CC1=CC=CC=C1)C(C)=O</moldb-smiles> <moldb-formula>C13H16O3</moldb-formula> <moldb-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</moldb-inchi> <moldb-inchikey>XDWQYMXQMNUWID-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.2643</moldb-average-mass> <moldb-mono-mass type="decimal">220.109944378</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM005556</chemdb-id> <dsstox-id>DTXSID00862307</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00043227</susdat-id> <iupac>ethyl 2-benzyl-3-oxobutanoate</iupac> <moldb-polar-surface-area>43.370000000000005</moldb-polar-surface-area> <moldb-refractivity>61.32710000000001</moldb-refractivity> <moldb-polarizability>23.59419074275887</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>13.605577672239995</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.010968684509268</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.15</moldb-alogps-logp> <moldb-alogps-logs>-3.20</moldb-alogps-logs> <moldb-alogps-solubility>1.38e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Keto acids and derivatives</klass> <subklass>Beta-keto acids and derivatives</subklass> <paper-count type="integer">125017</paper-count> <sync-id>CED0056799</sync-id> <structure-inchikey>XDWQYMXQMNUWID-UHFFFAOYSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:02:27Z</structure-indexed-at> </compound>