7785 <common-name>4-METHYL-2,3-PENTANEDIONE</common-name> <description>4-METHYL-2,3-PENTANEDIONE is an organic oxygen compound with the formula C6H10O2 and an average molecular weight of 114.14 g/mol. 4-METHYL-2,3-PENTANEDIONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this substance is utilized as a fragrance, as well as a flavouring and nutrient.</description> <cas>7493-58-5</cas> <pubchem-id>24115</pubchem-id> <chemical-formula>C6H10O2</chemical-formula> <weight>114.14</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">2016-05-19T02:16:34Z</created-at> <updated-at type="dateTime">2026-08-23T04:23:45Z</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)C(=O)C(C)=O</moldb-smiles> <moldb-formula>C6H10O2</moldb-formula> <moldb-inchi>InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3</moldb-inchi> <moldb-inchikey>JENYBWHRLYZSSZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">114.1424</moldb-average-mass> <moldb-mono-mass type="decimal">114.068079564</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>22540</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>CHEM006680</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00012959</susdat-id> <iupac>4-methylpentane-2,3-dione</iupac> <moldb-polar-surface-area>34.14</moldb-polar-surface-area> <moldb-refractivity>30.742200000000004</moldb-refractivity> <moldb-polarizability>12.15174853162261</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.206852554616813</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-8.45332983769849</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>0.70</moldb-alogps-logp> <moldb-alogps-logs>-0.67</moldb-alogps-logs> <moldb-alogps-solubility>2.42e+01 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>CED0052624</sync-id> <structure-inchikey>JENYBWHRLYZSSZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000400000000000080020000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000400000000040000000000000000000000000000000000000000000200000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000008000000000000000000000000000000000000000000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>10004000000000000080000000000000104000000200040000000044000000000800000000401000080000004200004008c00010000442000a000008011000000000000000000000062000000000000400000220004002000000800042000000040000020000000401000002000801000014004110800000010000200400008040000000800020008000000100400024440100000000800000000000049000008004000000008000028001002c0000200000800000000000000000000010000040000000000000000010000000000000000400000000000080000000000080000000000000000000000000000000000004000000000020050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAIAAAABwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgAoAAAAAwQIACgAAAADAgYAKAAAAAMEBgBgAAAAAQMIACgA AAADAgsAAQABAgABAwADBCgCAwUgBQYABQcoAkIAAAAAFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:02Z</structure-indexed-at> </compound>