8850 <common-name>3,5,5-TRIMETHYL-1-HEXANOL</common-name> <description>3,5,5-TRIMETHYL-1-HEXANOL belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C9H20O and an average molecular weight of 144.25 g/mol. It is categorized under the superclass of lipids and lipid-like molecules. In industrial applications, 3,5,5-TRIMETHYL-1-HEXANOL is utilized as a solvent, deodorizer, fragrance, and as a flavouring and nutrient. The compound is present in polyvinyl chloride plastics. It has been identified in seven recorded sources, including drinking water and water supply. Within the category of food, food processing, and cookware, it is associated with fermentation processes for beer. In household cleaning and consumer products, it is found in tobacco smoke filters and bleaching agents. Additionally, it is recorded in electrical and electronic equipment, specifically in fixed capacitors and their manufacture, power cables, and electrically stimulated smoking devices. The recorded exposure route for this substance is oral.</description> <cas>3452-97-9</cas> <pubchem-id>18938</pubchem-id> <chemical-formula>C9H20O</chemical-formula> <weight>144.25</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">2016-05-19T02:29:46Z</created-at> <updated-at type="dateTime">2026-08-25T15:55:39Z</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(CCO)CC(C)(C)C</moldb-smiles> <moldb-formula>C9H20O</moldb-formula> <moldb-inchi>InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3</moldb-inchi> <moldb-inchikey>BODRLKRKPXBDBN-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">144.2545</moldb-average-mass> <moldb-mono-mass type="decimal">144.151415262</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>17881</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>CHEM007745</chemdb-id> <dsstox-id>DTXSID7029661</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00002021</susdat-id> <iupac>3,5,5-trimethylhexan-1-ol</iupac> <moldb-polar-surface-area>20.23</moldb-polar-surface-area> <moldb-refractivity>44.9092</moldb-refractivity> <moldb-polarizability>18.56747980964576</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>17.109786300194628</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.875979472294869</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.44</moldb-alogps-logp> <moldb-alogps-logs>-2.38</moldb-alogps-logs> <moldb-alogps-solubility>6.05e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty alcohols</subklass> <paper-count type="integer">4</paper-count> <sync-id>CED0040387</sync-id> <structure-inchikey>BODRLKRKPXBDBN-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000002000000000000000000000000002000000000000001000000000000000000000000000800000000000000000004000000000000000000000010000000100000040000000000000000000000000001000000000000000010000400000000000000000000000000000000000000000040000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000008000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>10202008000000000002000000000000104000000200040000000044000000000800000000001000080000004200004000c00010000443000a0400080110400000004000000000000620000000000004000000200000020000001000c2000020040020000000000403000002000801000002004110800000010000200400008044000000800020008000000100400124400100000000800000000800041000000004000000008000024201002c0000000000800100000000000020000000004040000020080000000000080000000000000400000000000080000000000081000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAKAAAACQAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAICBgBgAAAAAgIIAGAAAAABAQYAYAAAAAICBgAgAAAABAYAYAAA AAEDBgBgAAAAAQMGAGAAAAABAwsAAQABAgACAwADBAABBQAFBgAGBwAGCAAG CQBCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:29Z</structure-indexed-at> </compound>