7877 <common-name>3-METHYLTHIOHEXENAL</common-name> <description>3-METHYLTHIOHEXENAL is an organic compound with the formula C7H14OS and an average molecular weight of 146.25 g/mol. 3-METHYLTHIOHEXENAL belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound serves as a flavouring agent and a nutrient.</description> <cas>38433-74-8</cas> <pubchem-id>3015979</pubchem-id> <chemical-formula>C7H14OS</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">2016-05-19T02:17:30Z</created-at> <updated-at type="dateTime">2026-04-05T03:01:47Z</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>CCCC(CC=O)SC</moldb-smiles> <moldb-formula>C7H14OS</moldb-formula> <moldb-inchi>InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3</moldb-inchi> <moldb-inchikey>VIVJHDGDCOQORO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">146.25</moldb-average-mass> <moldb-mono-mass type="decimal">146.07653576</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM006772</chemdb-id> <dsstox-id>DTXSID80865912</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00056694</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>42.3925</moldb-refractivity> <moldb-polarizability>16.919838880685994</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>14.549033705535415</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.969138372387152</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>-2.84</moldb-alogps-logs> <moldb-alogps-solubility>2.11e-01 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">0</paper-count> <sync-id>CED0164574</sync-id> <structure-inchikey>VIVJHDGDCOQORO-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000800000000000000000000000000000000000000000002000000000010000000000000200000000000000000000000000004000000000000000000000000000002000020000000000200000000001000000000000020000000000000000000000000000000002000000000000000000800000000000040000000000000000000000004000000000000000000040000800000000000000000000000000000000000000000000000000000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000080000000000000000000000000000000000000000000000001000000</structure-fingerprint> <structure-pattern-fingerprint>800004000002000000002000000000000004000000000040000000004000000000800000000001000000000004200000000400000000442001200000801100000000000000000000004200000000000040000002000000000000080004200000000000000000004040000000200000100000c000110800000010000200400000844000000c00000408000000100400024440000000000800000040204041000000004000000008000000000002c0000000000800000000000000000000000000240000000080000000000000000000000000400000000000080000000000080000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAJAAAACAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAwEGAGAAAAACAgYAaAAAAAMDAQgAKAAAAAMCEAAg AAAAAgYAYAAAAAEDCwABAAECAAIDAAMEAAQFAAUGCAIDBwAHCABCAAAAABcE AAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:04Z</structure-indexed-at> </compound>