6718 <common-name>2-ETHYL-2-HEXENAL</common-name> <description>2-ETHYL-2-HEXENAL is an organic oxygen compound with the formula C8H14O and an average molecular weight of 126.20 g/mol. 2-ETHYL-2-HEXENAL belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is utilized as an industrial nutrient and flavouring. It has been recorded in drinking water and water supply, with oral exposure being the recorded route.</description> <cas>645-62-5</cas> <pubchem-id>5354264</pubchem-id> <chemical-formula>C8H14O</chemical-formula> <weight nil="true"/> <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">2016-05-19T02:04:27Z</created-at> <updated-at type="dateTime">2026-03-27T02:00:52Z</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>CCC\C=C(/CC)C=O</moldb-smiles> <moldb-formula>C8H14O</moldb-formula> <moldb-inchi>InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+</moldb-inchi> <moldb-inchikey>PYLMCYQHBRSDND-SOFGYWHQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">126.1962</moldb-average-mass> <moldb-mono-mass type="decimal">126.10446507</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4510484</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>CHEM005613</chemdb-id> <dsstox-id>DTXSID9025295</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001801</stoff-ident-id> <susdat-id>NS00008081</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>40.1996</moldb-refractivity> <moldb-polarizability>15.256714950806192</moldb-polarizability> <moldb-rotatable-bond-count>4</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>-4.244420246644492</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.67</moldb-alogps-logp> <moldb-alogps-logs>-1.99</moldb-alogps-logs> <moldb-alogps-solubility>1.30e+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">2</paper-count> <sync-id>CED0023513</sync-id> <structure-inchikey>PYLMCYQHBRSDND-SOFGYWHQSA-N</structure-inchikey> <structure-fingerprint>800000000000000000000000000100000000000000000000000002000000000000000000000000104000000000020000000100000000020000000000000000000000010000000020000000000200000000000000000000000020010000000000000000800000200000000000000000000000000800000000000040000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>40000000000400020000000000080040000000000400000000040000000008000000000010200000000042000080004000000004420002000008011000000000000000200000042000000000000400000020000000000000800043000000000000000000000400000002000001000004000110800000010000200400000044000000800000008000000100400024440000000000800000000000041000000004000000008000000000002c00000000008000000000000000000008000000400000000800000000000000000000000004000000000000800800000000c0000000000000804000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAJAAAACAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBoAAAAAwMBBgAoAAAAAwQGAGAAAAACAgYAYAAAAAEDBgBo AAAAAwMBCAAoAAAAAwILAAEAAQIAAgMEAwMEKgIDAgIHBAUEBAUGAAQHIAcI KAJCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:29Z</structure-indexed-at> </compound>