7536 <common-name>3-MERCAPTOHEXANAL</common-name> <description>3-MERCAPTOHEXANAL is an organic compound with the formula C6H12OS and an average molecular weight of 132.22 g/mol. 3-MERCAPTOHEXANAL belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound is used as a nutrient and as a flavouring.</description> <cas>51755-72-7</cas> <pubchem-id>527445</pubchem-id> <chemical-formula>C6H12OS</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">2016-05-19T02:13:38Z</created-at> <updated-at type="dateTime">2026-04-06T12:20:42Z</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(S)CC=O</moldb-smiles> <moldb-formula>C6H12OS</moldb-formula> <moldb-inchi>InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3</moldb-inchi> <moldb-inchikey>MMODARXIJRCRGL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">132.22</moldb-average-mass> <moldb-mono-mass type="decimal">132.06088618</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>CHEM006431</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00123509</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>37.7415</moldb-refractivity> <moldb-polarizability>14.967773825187075</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>10.00342830088756</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.968938626608825</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.79</moldb-alogps-logp> <moldb-alogps-logs>-2.23</moldb-alogps-logs> <moldb-alogps-solubility>7.83e-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">3</paper-count> <sync-id>CED0036362</sync-id> <structure-inchikey>MMODARXIJRCRGL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000000000000000004000000040000000000000002000000000000000000000000000000000000000000000000000004000000000000000000000000000000000020000000000200000000001000000000000020000000000000000000000000000000000000000000000000000800000000000040000000000000000008000004000000000100000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000008000000000004000000000000000000000000000080000000000000000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>800004000002000000000000000000000004000000000040000000004000000000800000000001000000000004200000000400000000440000200000801100000000000000000000004200000000000040000002000000000000080000200000000000000000004040000000200000100000c000110800000010000200400000840000000400000408000000100400024440000000000800000040204041000000000000000008000000000002c0000000000800000000000000000000000000040000000000000000000000000000000000400000000000080000000000080000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAIAAAABwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAwEQAGAAAAABAQYAYAAAAAICBgBoAAAAAwMBCAAo AAAAAwILAAEAAQIAAgMAAwQAAwUABQYABgcIAkIAAAAAFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:55Z</structure-indexed-at> </compound>