6827 <common-name>EUGENYL ISOVALERATE</common-name> <description>EUGENYL 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. In industrial applications, it is utilized as a flavouring and nutrient.</description> <cas>61114-24-7</cas> <pubchem-id>3085213</pubchem-id> <chemical-formula>C15H20O3</chemical-formula> <weight>248.32</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">2016-05-19T02:05:39Z</created-at> <updated-at type="dateTime">2026-08-19T11:42:24Z</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>COC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C1</moldb-smiles> <moldb-formula>C15H20O3</moldb-formula> <moldb-inchi>InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3</moldb-inchi> <moldb-inchikey>PLUVLWUSXQCTNH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.3175</moldb-average-mass> <moldb-mono-mass type="decimal">248.141244506</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2342161</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>CHEM005722</chemdb-id> <dsstox-id>DTXSID80210004</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022492</susdat-id> <iupac>(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate</iupac> <moldb-polar-surface-area>35.53</moldb-polar-surface-area> <moldb-refractivity>71.71740000000001</moldb-refractivity> <moldb-polarizability>27.812740551114082</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.901945443212535</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.36</moldb-alogps-logp> <moldb-alogps-logs>-4.42</moldb-alogps-logs> <moldb-alogps-solubility>9.35e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Phenol esters</klass> <subklass nil="true"/> <paper-count type="integer">22</paper-count> <sync-id>CED0029268</sync-id> <structure-inchikey>PLUVLWUSXQCTNH-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000080000000000800200001000000000000040000000000000000000400000001000000200000000000000000000000000000000000000000000000000000000000000000000000000000100000020000000000300000000000000000000000000010000000040000000100000000000000208000000000000000000001008000040000000000000000000000000000000000000000000000400000000002000000000000000000200082000000000000000000000000000000000000080000000000000000000000000840000000000000000000040080220000000000000000000000100000040000000000400000000000020000000000000000000</structure-fingerprint> 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</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:34Z</structure-indexed-at> </compound>