6660 <common-name>ETHYL 2-ACETYLOCTANOATE</common-name> <description>Ethyl 2-acetyloctanoate is an organic compound with the formula C12H22O3 and an average molecular weight of 214.31 g/mol. ETHYL 2-ACETYLOCTANOATE belongs to the beta-keto acids and derivatives, a subclass of keto acids and derivatives within the organic compounds. In industrial applications, the compound is utilized as a fragrance, as well as a flavouring and nutrient. It has been recorded in indoor air, specifically within air, dust, and atmospheric transport, with inhalation noted as a recorded exposure route.</description> <cas>29214-60-6</cas> <pubchem-id>121790</pubchem-id> <chemical-formula>C12H22O3</chemical-formula> <weight>214.3</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">2016-05-19T02:03:38Z</created-at> <updated-at type="dateTime">2026-08-18T20:44:46Z</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(C)=O)C(=O)OCC</moldb-smiles> <moldb-formula>C12H22O3</moldb-formula> <moldb-inchi>InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3</moldb-inchi> <moldb-inchikey>BRGRZPQESQKATK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">214.305</moldb-average-mass> <moldb-mono-mass type="decimal">214.156894568</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>108664</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>CHEM005555</chemdb-id> <dsstox-id>DTXSID3051969</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00012370</susdat-id> <iupac>ethyl 2-acetyloctanoate</iupac> <moldb-polar-surface-area>43.370000000000005</moldb-polar-surface-area> <moldb-refractivity>59.636100000000006</moldb-refractivity> <moldb-polarizability>25.262983581303974</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>11.4754085242198</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.006491876090277</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.01</moldb-alogps-logp> <moldb-alogps-logs>-3.15</moldb-alogps-logs> <moldb-alogps-solubility>1.52e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Keto acids and derivatives</klass> <subklass>Beta-keto acids and derivatives</subklass> <paper-count type="integer">125017</paper-count> <sync-id>CED0046181</sync-id> <structure-inchikey>BRGRZPQESQKATK-UHFFFAOYSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:02:27Z</structure-indexed-at> </compound>