7809 <common-name>2-METHYL-4-PHENYLBUTYRALDEHYDE</common-name> <description nil="true"/> <cas>40654-82-8</cas> <pubchem-id>62911</pubchem-id> <chemical-formula>C11H14O</chemical-formula> <weight nil="true"/> <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">2026-04-05T03:03:01Z</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(CCC1=CC=CC=C1)C=O</moldb-smiles> <moldb-formula>C11H14O</moldb-formula> <moldb-inchi>InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3</moldb-inchi> <moldb-inchikey>RLFLIPVJQTWXKR-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 nil="true"/> <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>CHEM006704</chemdb-id> <dsstox-id>DTXSID80866005</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00056737</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>50.21670000000002</moldb-refractivity> <moldb-polarizability>18.91081792017996</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>15.709625995554255</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.014522808422033</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.83</moldb-alogps-logp> <moldb-alogps-logs>-3.35</moldb-alogps-logs> <moldb-alogps-solubility>7.22e-02 g/l</moldb-alogps-solubility> </compound>