7764 <common-name>3-METHYL-2,4-NONANEDIONE</common-name> <description>3-METHYL-2,4-NONANEDIONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C10H18O2 and an average molecular weight of 170.25 g/mol. In industrial applications, the compound is utilized as a fragrance, a nutrient, and a flavouring agent. It has been identified in two recorded sources, including tobacco product cases found in household cleaning and consumer products, as well as the preparation of vinegar within food, food processing, and cookware.</description> <cas>113486-29-6</cas> <pubchem-id>529481</pubchem-id> <chemical-formula>C10H18O2</chemical-formula> <weight>170.25</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">2016-05-19T02:16:22Z</created-at> <updated-at type="dateTime">2026-08-18T02:35:25Z</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>CCCCCC(=O)C(C)C(C)=O</moldb-smiles> <moldb-formula>C10H18O2</moldb-formula> <moldb-inchi>InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3</moldb-inchi> <moldb-inchikey>BGVBGAIWXAXBLP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">170.2487</moldb-average-mass> <moldb-mono-mass type="decimal">170.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM006659</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00120387</susdat-id> <iupac>3-methylnonane-2,4-dione</iupac> <moldb-polar-surface-area>34.14</moldb-polar-surface-area> <moldb-refractivity>49.09440000000001</moldb-refractivity> <moldb-polarizability>19.970441976912774</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>9.605728165038729</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.2151655588869925</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.76</moldb-alogps-logp> <moldb-alogps-logs>-2.11</moldb-alogps-logs> <moldb-alogps-solubility>1.32e+00 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">23</paper-count> <sync-id>CED0021826</sync-id> <structure-inchikey>BGVBGAIWXAXBLP-UHFFFAOYSA-N</structure-inchikey> 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