8031 <common-name>NONYL OCTANOATE</common-name> <description>NONYL OCTANOATE is an organic compound with the formula C17H34O2 and an average molecular weight of 270.45 g/mol. NONYL OCTANOATE belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. This compound is utilized as an industrial nutrient and flavouring. It has been identified in three recorded sources within household cleaning and consumer products, specifically in pipe accessories, other smoking requisites, and non electric simulated smoking devices.</description> <cas>7786-48-3</cas> <pubchem-id>589365</pubchem-id> <chemical-formula>C17H34O2</chemical-formula> <weight>270.5</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">2016-05-19T02:19:27Z</created-at> <updated-at type="dateTime">2026-08-19T22:25:28Z</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>CCCCCCCCCOC(=O)CCCCCCC</moldb-smiles> <moldb-formula>C17H34O2</moldb-formula> <moldb-inchi>InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3</moldb-inchi> <moldb-inchikey>HSGQXSBXGSRINJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">270.4507</moldb-average-mass> <moldb-mono-mass type="decimal">270.255880332</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>7.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>512326</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>CHEM006926</chemdb-id> <dsstox-id>DTXSID50228474</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022795</susdat-id> <iupac>nonyl octanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>81.92329999999998</moldb-refractivity> <moldb-polarizability>36.22614142180369</moldb-polarizability> <moldb-rotatable-bond-count>15</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>-7.032727874423976</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>6.92</moldb-alogps-logp> <moldb-alogps-logs>-6.31</moldb-alogps-logs> <moldb-alogps-solubility>1.32e-04 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty alcohol esters</subklass> <paper-count type="integer">2</paper-count> <sync-id>CED0014007</sync-id> <structure-inchikey>HSGQXSBXGSRINJ-UHFFFAOYSA-N</structure-inchikey> 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<structure-indexed-at type="dateTime">2026-09-19T04:03:08Z</structure-indexed-at> </compound>