61536 <common-name>Octan-2-yl benzoate</common-name> <description>Octan-2-yl benzoate (C15H22O2) is an organic compound with an average molecular weight of 234.34 g/mol. Octan-2-yl benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been identified in one recorded source: food, food processing, and cookware, specifically food contact materials. Recorded exposure routes for the compound include inhalation, oral, and touch.</description> <cas>6938-51-8</cas> <pubchem-id>243800</pubchem-id> <chemical-formula>C15H22O2</chemical-formula> <weight>234.33</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">2026-03-31T19:37:56Z</created-at> <updated-at type="dateTime">2026-04-17T18:42:03Z</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>CCCCCCC(C)OC(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C15H22O2</moldb-formula> <moldb-inchi>InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3</moldb-inchi> <moldb-inchikey>WARXKCSTKHDFFE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">234.339</moldb-average-mass> <moldb-mono-mass type="decimal">234.16198</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>213182</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>CHEM057429</chemdb-id> <dsstox-id>DTXSID10288059</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00010800</susdat-id> <iupac>octan-2-yl benzoate</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>Benzoic acids and derivatives</subklass> <paper-count type="integer">28</paper-count> <sync-id>CED0027373</sync-id> <structure-inchikey>WARXKCSTKHDFFE-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400000000000000004008000000000000000400000000000000000000000000000000010020000000000000000000000040000000000000000000000000000000000000000000000000100020000000000200000000001000000000010000000000002200100000000000000000000000000000000000000000000000000000000000000c0000000800000000000010000000000000100000000000000000000100000000000000000000000084000000000000008000000000000000000000000000000000000000000000800000000000000000000400000000200000000000000000000000400000040000000010400000000000000004000000000000000</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">2026-09-19T04:14:50Z</structure-indexed-at> </compound>