6530 <common-name>4,5-DIMETHYL-2-ISOBUTYLTHIAZOLE</common-name> <description>4,5-DIMETHYL-2-ISOBUTYLTHIAZOLE is an organic compound with the formula C9H15NS and an average molecular weight of 169.29 g/mol. 4,5-DIMETHYL-2-ISOBUTYLTHIAZOLE belongs to the thiazoles, a subclass of azoles within the organic compounds. In industrial applications, it is used as a fragrance, a nutrient, and a flavouring agent.</description> <cas>53498-32-1</cas> <pubchem-id>104513</pubchem-id> <chemical-formula>C9H15NS</chemical-formula> <weight>169.29</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">2016-05-19T02:02:01Z</created-at> <updated-at type="dateTime">2026-08-25T13:24:59Z</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>CC(C)CC1=NC(C)=C(C)S1</moldb-smiles> <moldb-formula>C9H15NS</moldb-formula> <moldb-inchi>InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3</moldb-inchi> <moldb-inchikey>NSVPHVLZAKJSGV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">169.29</moldb-average-mass> <moldb-mono-mass type="decimal">169.092520661</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>94354</chemspider-id> <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>CHEM005425</chemdb-id> <dsstox-id>DTXSID6068858</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022320</susdat-id> <iupac>4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole</iupac> <moldb-polar-surface-area>12.89</moldb-polar-surface-area> <moldb-refractivity>49.1314</moldb-refractivity> <moldb-polarizability>20.135360647114567</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>3.826157695683643</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.33</moldb-alogps-logp> <moldb-alogps-logs>-3.33</moldb-alogps-logs> <moldb-alogps-solubility>7.95e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Azoles</klass> <subklass>Thiazoles</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0048074</sync-id> <structure-inchikey>NSVPHVLZAKJSGV-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000401800800000000000000002000000000000000001000000000001000000040000000000000002000000000000000000000000000000000000000000000000000000000000000000000000010000000000000020000000000000000000000000000020000000000000000000000000000000000080000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000080000000000000000000000000000000000000000000000002000000000000000000000000000000000002000000002000000000000000000000101000000000000000000000800000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAALAAAACwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgBgAAAAAgIGQCgAAAADBAdAKAAAAAMDBkAoAAAAAwQGAGAA AAABAwZAKAAAAAMEBgBgAAAAAQMQQCgAAAADAgsAAQABAgABAwADBAAEBWgM BQZoDAYHAAYIaAwICQAICmgMCgRoDEIBAAAABQQFBggKFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:23Z</structure-indexed-at> </compound>