7117 <common-name>HEXYL 3-MERCAPTOBUTANOATE</common-name> <description>HEXYL 3-MERCAPTOBUTANOATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C10H20O2S and an average molecular weight of 204.33 g/mol. It is classified within the superclass of lipids and lipid-like molecules. In industrial applications, it is utilized as a nutrient and a flavouring agent.</description> <cas>796857-79-9</cas> <pubchem-id>9964407</pubchem-id> <chemical-formula>C10H20O2S</chemical-formula> <weight>204.33</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">2016-05-19T02:09:04Z</created-at> <updated-at type="dateTime">2026-08-18T03:03:08Z</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>CCCCCCOC(=O)CC(C)S</moldb-smiles> <moldb-formula>C10H20O2S</moldb-formula> <moldb-inchi>InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3</moldb-inchi> <moldb-inchikey>HDYQKQAKXIPCAP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">204.33</moldb-average-mass> <moldb-mono-mass type="decimal">204.118400574</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</logp> <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>CHEM006012</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121869</susdat-id> <iupac>hexyl 3-sulfanylbutanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>57.3866</moldb-refractivity> <moldb-polarizability>24.165237030460368</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>10.005971465435184</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.044733414437967</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.99</moldb-alogps-logp> <moldb-alogps-logs>-3.55</moldb-alogps-logs> <moldb-alogps-solubility>5.74e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">8026</paper-count> <sync-id>CED0055168</sync-id> <structure-inchikey>HDYQKQAKXIPCAP-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40040000000000000000800000000000001010000000000000000000040000000000001002000000000000000000000000000000000000000000000000000000000000000000000000014000000000000020000000000100000000000000000000000020010000000000000000000000000000000000000000000000000000000020000040000000000000000008010000000000000000000000000040000000002000000000000000000000002000000000000008000000000000000000000000000000000000000000000000000000000000000000010002000000000000000000080000000000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICCAAoAAAAAwIGACgA AAADBAgAKAAAAAMCBgBgAAAAAgIGAGAAAAADAQYAYAAAAAEDEABgAAAAAQEL AAEAAQIAAgMAAwQABAUABQYABgcgBwgoAgcJAAkKAAoLAAoMAEIAAAAAFwQA AAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:43Z</structure-indexed-at> </compound>