5935 <common-name>3-BENZYL-4-HEPTANONE</common-name> <description>3-BENZYL-4-HEPTANONE belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C14H20O and an average molecular weight of 204.31 g/mol. It is used industrially as a nutrient and as a flavouring.</description> <cas>7492-37-7</cas> <pubchem-id>5463905</pubchem-id> <chemical-formula>C14H20O</chemical-formula> <weight>204.31</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">2016-05-19T01:55:23Z</created-at> <updated-at type="dateTime">2026-08-19T06:58:59Z</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>CCCC(=O)C(CC)CC1=CC=CC=C1</moldb-smiles> <moldb-formula>C14H20O</moldb-formula> <moldb-inchi>InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3</moldb-inchi> <moldb-inchikey>CGTCWTIGDNJZOX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">204.308</moldb-average-mass> <moldb-mono-mass type="decimal">204.151415262</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.6</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>CHEM004830</chemdb-id> <dsstox-id>DTXSID50864073</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00046655</susdat-id> <iupac>3-benzylheptan-4-one</iupac> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>63.9211</moldb-refractivity> <moldb-polarizability>24.283819033877073</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.416833536362082</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.15</moldb-alogps-logp> <moldb-alogps-logs>-4.37</moldb-alogps-logs> <moldb-alogps-solubility>8.67e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0059186</sync-id> <structure-inchikey>CGTCWTIGDNJZOX-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000000180000000000000000000000001000000000000000000200000000200000000000000000000000400000000000000000000000000000000000000000000000000000000000000002000000000000000000000000000000400002001000000000000400000000000000000000000000000000000000000000000004020000080000000000000000000000000010000000000000000000000000000000800000004000008000000000000000000000000000000000000000080000800000000000000000000000000000000000000000000022000000000000000000000000000004400000000040000a000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgAoAAAAAwQIACgAAAADAgYAYAAAAAMBBgBgAAAAAgIGAGAA AAABAwYAYAAAAAICBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQGgAAAAD AwEGQGgAAAADAwEGQGgAAAADAwELAAEAAQIAAgMAAwQIAgMFAAUGAAYHAAUI AAgJAAkKaAwKC2gMCwxoDAwNaAwNDmgMDgloDEIBAAAABgkODQwLChcEAAAA AAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:08Z</structure-indexed-at> </compound>