<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4939</id>
  <title>T3D4884</title>
  <common-name>2,6-Dimethyl-4-heptanone</common-name>
  <description>2,6-Dimethyl-4-heptanone is a flavouring ingredient belonging to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).</description>
  <cas>108-83-8</cas>
  <pubchem-id>7958</pubchem-id>
  <chemical-formula>C9H18O</chemical-formula>
  <weight nil="true"/>
  <appearance></appearance>
  <melting-point>-41.5 °C</melting-point>
  <boiling-point>165°C (329°F)</boiling-point>
  <density nil="true"/>
  <solubility>2.64 mg/mL at 24 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:20:47Z</created-at>
  <updated-at type="dateTime">2026-03-31T18:12:08Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)CC(=O)CC(C)C</moldb-smiles>
  <moldb-formula>C9H18O</moldb-formula>
  <moldb-inchi>InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3</moldb-inchi>
  <moldb-inchikey>PTTPXKJBFFKCEK-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>Exogenous</origin>
  <state>Liquid</state>
  <logp></logp>
  <hmdb-id>HMDB31417</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>7670</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003840</chemdb-id>
  <dsstox-id>DTXSID4025080</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>2,6-dimethylheptan-4-one</iupac>
</compound>
