5945 <common-name>BENZYL NONANOATE</common-name> <description>BENZYL NONANOATE is an organic compound with the formula C16H24O2 and an average molecular weight of 248.37 g/mol. BENZYL NONANOATE belongs to the benzyloxycarbonyls, a subclass of benzene and substituted derivatives within the organic compounds. It is utilized as an industrial nutrient and flavouring. The compound has been recorded in indoor air, dust, and atmospheric transport, with inhalation serving as a recorded route of exposure.</description> <cas>6471-66-5</cas> <pubchem-id>80960</pubchem-id> <chemical-formula>C16H24O2</chemical-formula> <weight>248.36</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">2016-05-19T01:55:29Z</created-at> <updated-at type="dateTime">2026-08-19T17:16:00Z</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>CCCCCCCCC(=O)OCC1=CC=CC=C1</moldb-smiles> <moldb-formula>C16H24O2</moldb-formula> <moldb-inchi>InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3</moldb-inchi> <moldb-inchikey>KVIQEJMWUXBBQJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.366</moldb-average-mass> <moldb-mono-mass type="decimal">248.177630013</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>73050</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>CHEM004840</chemdb-id> <dsstox-id>DTXSID20215058</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022623</susdat-id> <iupac>benzyl nonanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>74.25829999999999</moldb-refractivity> <moldb-polarizability>30.677945406635764</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.044658004410289</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>5.51</moldb-alogps-logp> <moldb-alogps-logs>-5.45</moldb-alogps-logs> <moldb-alogps-solubility>8.79e-04 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzyloxycarbonyls</subklass> <paper-count type="integer">944</paper-count> <sync-id>CED0008782</sync-id> <structure-inchikey>KVIQEJMWUXBBQJ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000800000000000000010000000000000000000000000000000000002000000000000000000000004000000000000000000000000000000000000000000000000010000000000000020000004000100000000000040000000000020010000000000000000000000000000000000000000000000000000000000000040200000800000000000010000000000000100000000000000001000000000000000000000000000082001000000000008000000000000000000000000000008000000000000000000000000000000000000000000000220000000000000000000000000000040000000012400000000000000000000000000000020</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">2026-09-19T04:02:08Z</structure-indexed-at> </compound>