7810 <common-name>3-METHYL-2-PHENYLBUTYRALDEHYDE</common-name> <description>3-METHYL-2-PHENYLBUTYRALDEHYDE belongs to the phenylacetaldehydes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C11H14O and an average molecular weight of 162.23 g/mol. It is utilized industrially as a nutrient and a flavouring agent.</description> <cas>2439-44-3</cas> <pubchem-id>12255414</pubchem-id> <chemical-formula>C11H14O</chemical-formula> <weight>162.23</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">2016-05-19T02:16:50Z</created-at> <updated-at type="dateTime">2026-08-18T10:30:37Z</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(C=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C11H14O</moldb-formula> <moldb-inchi>InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3</moldb-inchi> <moldb-inchikey>UKEXEDXJYSMZGZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">162.2283</moldb-average-mass> <moldb-mono-mass type="decimal">162.10446507</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.7</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>CHEM006705</chemdb-id> <dsstox-id>DTXSID60862944</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00047649</susdat-id> <iupac>3-methyl-2-phenylbutanal</iupac> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>50.164300000000004</moldb-refractivity> <moldb-polarizability>18.611127778264866</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.6713508347221</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.13227755265566</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.90</moldb-alogps-logp> <moldb-alogps-logs>-3.10</moldb-alogps-logs> <moldb-alogps-solubility>1.30e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylacetaldehydes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0132715</sync-id> <structure-inchikey>UKEXEDXJYSMZGZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000004000000000000000000000000000008400000000000000000000000000000000020000000000200000000000000000000000000000000000000000000000000000800000000000000000000000800000000000040000000800000000000000000000000000100000008000000000000000000000000000000001400080000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000200400400000000000000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAMAAAADAAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgBgAAAAAwEGAGgAAAADAwEIACgAAAADAgZAKAAAAAMEBkBo AAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBCwAB AAECAAEDAAMEAAQFCAIDBgAGB2gMBwhoDAgJaAwJCmgMCgtoDAsGaAxCAQAA AAYGCwoJCAcXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:03Z</structure-indexed-at> </compound>