8066 <common-name>3-OCTANONE</common-name> <description>3-OCTANONE is an organic oxygen compound with the chemical formula C8H16O and an average molecular weight of 128.21 g/mol. 3-OCTANONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. Industrially, the compound is utilized as a fragrance, as well as a flavouring and nutrient. This substance is used in plastics, specifically in Low-Density Polyethylene and High-Density Polyethylene. It is found in or released from five recorded sources, including electrical and electronic equipment such as discharge lamps, and various food, food processing and cookware materials. These food-related sources include the preparation of wort, the preparation of wine or sparkling wine, the preparation of vinegar, and food contact materials. Recorded exposure routes for 3-OCTANONE include oral, inhalation, and touch.</description> <cas>106-68-3</cas> <pubchem-id>246728</pubchem-id> <chemical-formula>C8H16O</chemical-formula> <weight>128.21</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">2016-05-19T02:19:54Z</created-at> <updated-at type="dateTime">2026-08-24T17:06:31Z</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>CCCCCC(=O)CC</moldb-smiles> <moldb-formula>C8H16O</moldb-formula> <moldb-inchi>InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3</moldb-inchi> <moldb-inchikey>RHLVCLIPMVJYKS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">128.212</moldb-average-mass> <moldb-mono-mass type="decimal">128.120115134</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>215929</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>CHEM006961</chemdb-id> <dsstox-id>DTXSID3041954</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00011968</susdat-id> <iupac>octan-3-one</iupac> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>39.2516</moldb-refractivity> <moldb-polarizability>16.283690500006315</moldb-polarizability> <moldb-rotatable-bond-count>5</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>-7.340913554139979</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.61</moldb-alogps-logp> <moldb-alogps-logs>-1.94</moldb-alogps-logs> <moldb-alogps-solubility>1.48e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Carbonyl compounds</subklass> <paper-count type="integer">234</paper-count> <sync-id>CED0007424</sync-id> <structure-inchikey>RHLVCLIPMVJYKS-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000000000000000000000040000000000000002000000000000000000000000000000000000000000000000000000000000000001000000010000000000000020000000000000000000000000000000000020010000000000000000000000200000000000000000000000000000000000000040000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000008008000000000000000000000000000008000000000000000000000000000000000000000000000000000000400000000000000000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>40000000000000020000000000000040000000000400000000040000000008000000000010000000000042000000004000000004420002000008011000000000000000000000042000000000000400000020004000000000800002000000000000020000000400000002000001000004000110800000010000200400000044000000800000008000000100400024440000000000800000000000041000008000000000008000000000002c0000200000800000000000000000000000000040000000080000000000000000000000000400000000000080000000000080000000000000000000000000000000000004000000000020050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAJAAAACAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAKAAAAAMECAAoAAAAAwIGAGAA AAACAgYAYAAAAAEDCwABAAECAAIDAAMEAAQFAAUGCAIFBwAHCABCAAAAABcE AAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:09Z</structure-indexed-at> </compound>