82011 <common-name>Ethyl 2-phenylbutyrate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>97713</pubchem-id> <chemical-formula>C12H16O2</chemical-formula> <weight>192.25</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">2026-04-04T18:36:56Z</created-at> <updated-at type="dateTime">2026-08-18T18:56:17Z</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(CC)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C12H16O2</moldb-formula> <moldb-inchi>InChI=1/C12H16O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3</moldb-inchi> <moldb-inchikey>CLLUFLLBRNCOLB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">192.258</moldb-average-mass> <moldb-mono-mass type="decimal">192.1150298</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3</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>CHEM077904</chemdb-id> <dsstox-id>DTXSID80861752</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00041417</susdat-id> <iupac>ethyl 2-phenylbutanoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylpropanes</subklass> <paper-count type="integer">11</paper-count> <sync-id>CED0034570</sync-id> <structure-inchikey>CLLUFLLBRNCOLB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000010000000000000000000000000000000000002000000000000000000000004000000000000000000100000000000000000000000020000000000000000000020000000000100000000000000000000000000110000000000000000000000000000000000000000000000000000000000000040000000800000000000000000000000000100000000020000000000000000000000000000000400080000000000000000000000000000000000000000800000000400000000004000000000000000000000002000000200000000000000002000000000000040000000000400000000000000000200000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������(�������(�������`�������`�������`������@(������@h�������@h�������@h�������@h�������@h��������������� ��(�������������� h� h� �h���h�� h� �h�B������ �� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:28:21Z</structure-indexed-at> </compound>