79839 <common-name>4-(3-Oxobutyl)phenyl isovalerate</common-name> <description>4-(3-Oxobutyl)phenyl isovalerate belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the chemical formula C15H20O3 and an average molecular weight of 248.32 g/mol.</description> <cas>84812-71-5</cas> <pubchem-id>3020147</pubchem-id> <chemical-formula>C15H20O3</chemical-formula> <weight nil="true"/> <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">2026-04-04T15:07:27Z</created-at> <updated-at type="dateTime">2026-04-04T15:07:27Z</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>CC(C)CC(=O)OC1=CC=C(CCC(C)=O)C=C1</moldb-smiles> <moldb-formula>C15H20O3</moldb-formula> <moldb-inchi>InChI=1S/C15H20O3/c1-11(2)10-15(17)18-14-8-6-13(7-9-14)5-4-12(3)16/h6-9,11H,4-5,10H2,1-3H3</moldb-inchi> <moldb-inchikey>TXFRWSBGEBFNFP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.322</moldb-average-mass> <moldb-mono-mass type="decimal">248.141245</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2287125</chemspider-id> <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>CHEM075732</chemdb-id> <dsstox-id>DTXSID60233872</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00038667</susdat-id> <iupac>[4-(3-oxobutyl)phenyl] 3-methylbutanoate</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>Phenol esters</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0176876</sync-id> <structure-inchikey>TXFRWSBGEBFNFP-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000080000000000800000001000000000000040000000000000200000000000001000000200200000000000000000000000000000000000000000000000000000000000000000000000000000000020000000000100000200000000000080000000010000000000000000000000000000000000000000000000000004400000040040000000200000000000000000000000000000000000001000000000002000000000000000000000082000000000000002000000000000000000000000020008000000000000000000000000000000000000000040000220000000000000000000000100000040000000000400000000000000000000000000000000</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�B�������� �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:26:54Z</structure-indexed-at> </compound>