<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4954</id>
  <title>T3D4899</title>
  <common-name>5-Methyl-2-hexanone</common-name>
  <description>5-Methyl-2-hexanone is found in animal foods. 5-Methyl-2-hexanone is a volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma

5-Methyl-2-hexanone belongs 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) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).</description>
  <cas>110-12-3</cas>
  <pubchem-id>8034</pubchem-id>
  <chemical-formula>C7H14O</chemical-formula>
  <weight nil="true"/>
  <appearance></appearance>
  <melting-point>-74 °C</melting-point>
  <boiling-point>145°C (293°F)</boiling-point>
  <density nil="true"/>
  <solubility>5.4 mg/mL at 25 °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">2014-09-11T05:21:25Z</created-at>
  <updated-at type="dateTime">2026-03-31T18:30:42Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id nil="true"/>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)CCC(C)=O</moldb-smiles>
  <moldb-formula>C7H14O</moldb-formula>
  <moldb-inchi>InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3</moldb-inchi>
  <moldb-inchikey>FFWSICBKRCICMR-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">114.1855</moldb-average-mass>
  <moldb-mono-mass type="decimal">114.10446507</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>1.88</logp>
  <hmdb-id>HMDB31549</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>7743</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>CHEM003855</chemdb-id>
  <dsstox-id>DTXSID5021914</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00010079</susdat-id>
  <iupac>5-methylhexan-2-one</iupac>
</compound>
