8255 <common-name>PHENETHYL OCTANOATE</common-name> <description>PHENETHYL OCTANOATE is an organic compound with the formula C16H24O2 and an average molecular weight of 248.36 g/mol. PHENETHYL OCTANOATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. In industrial applications, the compound is used as a fragrance, as well as a nutrient and flavouring agent. It has been recorded as being found in food, food processing and cookware, specifically in the preparation of wine or sparkling wine.</description> <cas>5457-70-5</cas> <pubchem-id>229888</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">2016-05-19T02:21:56Z</created-at> <updated-at type="dateTime">2026-08-19T17:16:11Z</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>CCCCCCCC(=O)OCCC1=CC=CC=C1</moldb-smiles> <moldb-formula>C16H24O2</moldb-formula> <moldb-inchi>InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3</moldb-inchi> <moldb-inchikey>ASETYIALRXDVDF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.3606</moldb-average-mass> <moldb-mono-mass type="decimal">248.177630012</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>200182</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>CHEM007150</chemdb-id> <dsstox-id>DTXSID4063909</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022350</susdat-id> <iupac>2-phenylethyl octanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>74.4123</moldb-refractivity> <moldb-polarizability>30.397212990021394</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>-7.033445390120419</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>5.33</moldb-alogps-logp> <moldb-alogps-logs>-5.41</moldb-alogps-logs> <moldb-alogps-solubility>9.60e-04 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">898</paper-count> <sync-id>CED0008932</sync-id> <structure-inchikey>ASETYIALRXDVDF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000010000000000000000000000000000000000002001000000000000000000004000000000000000000000000000000000000000000000000010000000000000020000004000100000000000000000000000020010000000000000000000000000000000000000000000000000000000020040040200000800000000000010000000000000100000000001000001000000000000000000000000000082001000000000008000000000000000000000000000008000000000000000000000000000000000000000000000220000000000000000000000000000040000000010400000000000000000000000001000000</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">2026-09-19T04:03:13Z</structure-indexed-at> </compound>