8849 <common-name>3,5,5-TRIMETHYLHEXANAL</common-name> <description>3,5,5-TRIMETHYLHEXANAL belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C9H18O and an average molecular weight of 142.24 g/mol. In industrial applications, the compound is utilized as a fragrance, as well as a flavouring and nutrient. It has been identified in four recorded sources, including drinking water and water supply systems. Additionally, it is found in household cleaning and consumer products, specifically within bleaching agents, cigar cigarettes, and tobacco smoke filters. The recorded route of exposure for this substance is oral.</description> <cas>5435-64-3</cas> <pubchem-id>21574</pubchem-id> <chemical-formula>C9H18O</chemical-formula> <weight>142.24</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">2016-05-19T02:29:45Z</created-at> <updated-at type="dateTime">2026-08-25T15:04:33Z</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(CC=O)CC(C)(C)C</moldb-smiles> <moldb-formula>C9H18O</moldb-formula> <moldb-inchi>InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3</moldb-inchi> <moldb-inchikey>WTPYRCJDOZVZON-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">142.2386</moldb-average-mass> <moldb-mono-mass type="decimal">142.135765198</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>20276</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>CHEM007744</chemdb-id> <dsstox-id>DTXSID6047107</dsstox-id> <toxcast-id>47107</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00009605</susdat-id> <iupac>3,5,5-trimethylhexanal</iupac> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>43.7205</moldb-refractivity> <moldb-polarizability>17.583933834596895</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.073762227536843</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.9503177245622965</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.51</moldb-alogps-logp> <moldb-alogps-logs>-3.22</moldb-alogps-logs> <moldb-alogps-solubility>8.51e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Carbonyl compounds</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0036486</sync-id> <structure-inchikey>WTPYRCJDOZVZON-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000002000000000000000000000000000000000000000001000000000000000000000000000800000000000000000000000000004000000000000000000000100000000000024000000000200000000000000001000000000000000400000000000000000000000000000000000000000040800000000000040000000000000000000000004000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>10204008000000000002000000000000104000000200040000000044000000000800000000001000080000004200004000c00010000443000a0400080110400000004000000000000620000000000004000000200000020000008000c2000020040020000000000401000002000801000004004110800000010000200400008044000000800020008000000100400124440100000000800000000800041000000004000000008000024201002c0000000000800100000000000020000000004040000020080000000000080000000000000400000000000080000000000081000000000000000000000000000000000004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAKAAAACQAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAICBgBoAAAAAwMBCAAoAAAAAwIGAGAAAAACAgYAIAAAAAQGAGAA AAABAwYAYAAAAAEDBgBgAAAAAQMLAAEAAQIAAgMAAwQIAgEFAAUGAAYHAAYI AAYJAEIAAAAAFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:29Z</structure-indexed-at> </compound>