7549 <common-name>3-MERCAPTO-2-METHYL-1-PENTANOL</common-name> <description>3-MERCAPTO-2-METHYL-1-PENTANOL belongs to the alkylthiols, a subclass of thiols within the organic compounds. This organosulfur compound has the chemical formula C6H14OS and an average molecular weight of 134.24 g/mol. It serves as an industrial nutrient and flavouring agent. This compound is recorded as being released from food, food processing, and cookware, specifically during the preparation of vinegar.</description> <cas>227456-27-1</cas> <pubchem-id>6430888</pubchem-id> <chemical-formula>C6H14OS</chemical-formula> <weight>134.24</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">2016-05-19T02:13:49Z</created-at> <updated-at type="dateTime">2026-08-23T07:32:59Z</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(S)C(C)CO</moldb-smiles> <moldb-formula>C6H14OS</moldb-formula> <moldb-inchi>InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3</moldb-inchi> <moldb-inchikey>HABNNYNSJFKZFE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">134.24</moldb-average-mass> <moldb-mono-mass type="decimal">134.07653576</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.6</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>CHEM006444</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121816</susdat-id> <iupac>2-methyl-3-sulfanylpentan-1-ol</iupac> <moldb-polar-surface-area>20.23</moldb-polar-surface-area> <moldb-refractivity>38.856</moldb-refractivity> <moldb-polarizability>15.602670924051267</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>10.023136827705557</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.6040136024934455</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.17</moldb-alogps-logp> <moldb-alogps-logs>-1.75</moldb-alogps-logs> <moldb-alogps-solubility>2.36e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organosulfur compounds</superklass> <klass>Thiols</klass> <subklass>Alkylthiols</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0048002</sync-id> <structure-inchikey>HABNNYNSJFKZFE-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000000000000000000000002040000000200001002000000000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000040000000000000000008000000000000000008000000000000200000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000400400000000000000000000000000000000000000000800000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>800002000002000000000000000000000104000000200040000000004000000100800000000001000080000004200004008c00010000442000a00000801100000000000000000000006200000000000040000022000000000000010004200000000000000000004040200000200080100000a004110800000010000200400000840000000c00000408000000100400024400000000000800000040204041000000004000000008000020001002c0000000000800000000000000000000000000040000000000000000000000000400000000400000000000080000000000080000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAIAAAABwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAMBEABgAAAAAQEGAGAAAAADAQYAYAAAAAEDBgBgAAAAAgIIAGAA AAABAQsAAQABAgACAwACBAAEBQAEBgAGBwBCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:55Z</structure-indexed-at> </compound>