99117 <common-name>(Methoxyphenyl)methyl isovalerate</common-name> <description>(Methoxyphenyl)methyl isovalerate belongs to the benzyloxycarbonyls, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C13H18O3 and an average molecular weight of 222.28 g/mol.</description> <cas>71617-09-9</cas> <pubchem-id>3018188</pubchem-id> <chemical-formula>C13H18O3</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">2026-04-05T06:40:01Z</created-at> <updated-at type="dateTime">2026-04-05T06:40:01Z</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=CC=CC=C1COC(=O)CC(C)C</moldb-smiles> <moldb-formula>C13H18O3</moldb-formula> <moldb-inchi>InChI=1/C13H18O3/c1-10(2)8-13(14)16-9-11-6-4-5-7-12(11)15-3/h4-7,10H,8-9H2,1-3H3</moldb-inchi> <moldb-inchikey>YYOXJEOOELOSHT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">222.284</moldb-average-mass> <moldb-mono-mass type="decimal">222.1255944</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM095010</chemdb-id> <dsstox-id>DTXSID60992179</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00061852</susdat-id> <iupac nil="true"/> <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>Benzyloxycarbonyls</subklass> <paper-count type="integer">114</paper-count> <sync-id>CED0018258</sync-id> <structure-inchikey>YYOXJEOOELOSHT-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000080000040000800000001000000010000000000000000000000000400000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000020000000000100000000000040000000000000010000000040000000000000000000000000000000000000000000000000000040000000800000000000000000000000000100000000040000000000002040000000000004000000082000002000000000000000000000000000000080000000000000040000000000000004000000000000010000000200000000000000000000000100000040000000000400000000000020000000000000000000</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">2026-09-19T04:38:35Z</structure-indexed-at> </compound>