7545 <common-name>3-MERCAPTO-3-METHYLBUTYL FORMATE</common-name> <description>3-MERCAPTO-3-METHYLBUTYL FORMATE is an organic compound with the formula C6H12O2S and an average molecular weight of 148.22 g/mol. 3-MERCAPTO-3-METHYLBUTYL FORMATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial contexts, this substance is utilized as a nutrient and a flavouring agent.</description> <cas>50746-10-6</cas> <pubchem-id>526487</pubchem-id> <chemical-formula>C6H12O2S</chemical-formula> <weight>148.23</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">2016-05-19T02:13:47Z</created-at> <updated-at type="dateTime">2026-08-23T06:19:38Z</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>CC(C)(S)CCOC=O</moldb-smiles> <moldb-formula>C6H12O2S</moldb-formula> <moldb-inchi>InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3</moldb-inchi> <moldb-inchikey>VTAPYUYITKYXJB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">148.223</moldb-average-mass> <moldb-mono-mass type="decimal">148.055800318</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.4</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>CHEM006440</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00126118</susdat-id> <iupac>(3-methyl-3-sulfanylbutyl) formate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>39.26400000000001</moldb-refractivity> <moldb-polarizability>15.79150599765791</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>9.969571580568084</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.816564749553866</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.01</moldb-alogps-logp> <moldb-alogps-logs>-1.96</moldb-alogps-logs> <moldb-alogps-solubility>1.63e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Carboxylic acid derivatives</subklass> <paper-count type="integer">12</paper-count> <sync-id>CED0027142</sync-id> <structure-inchikey>VTAPYUYITKYXJB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000002000000000000000000000000000040000000000000100000000000000000200000000800000000000000040000000000000000000000000000000000000000000000020000000000300000000000000800004000000000000000000000000000000000000000000020000000000000800000000000440000000000000000000004000000000000000000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000</structure-fingerprint> <structure-pattern-fingerprint>810006000002000000002000000000000104000000200040000000044000000000800000000001000000000004200004000400000000442000a0000080110400000000000000000000420000000000004000000200000020000009000c200000004000000000004040300000200080100000a004110800000010000200440008844000000c00020408000000100400124400100000040800000040204041000000004000000008000024001002c0000000000800100000000000000000000000040000020080000000000080000000000000400000000000080000000000080000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAJAAAACAAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMQAGAAAAABAQYAYAAAAAICBgBgAAAAAgIIACgAAAADAgYAaAAA AAMDAQgAKAAAAAMCCwABAAECAAEDAAEEAAQFAAUGAAYHIAcIKAJCAAAAABcE AAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:55Z</structure-indexed-at> </compound>