45736 <common-name>ethyl 2-cyano-2-phenyl-butanoate, Ethyl 2-cyano-2-phenylbutanoate</common-name> <description>ethyl 2-cyano-2-phenyl-butanoate, Ethyl 2-cyano-2-phenylbutanoate belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C13H15NO2 and an average molecular weight of 217.27 g/mol. It has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.</description> <cas>718-71-8</cas> <pubchem-id>250114</pubchem-id> <chemical-formula>C13H15NO2</chemical-formula> <weight>217.26</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">2016-06-03T12:26:06Z</created-at> <updated-at type="dateTime">2026-08-19T00:10:01Z</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>CCOC(=O)C(CC)(C#N)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C13H15NO2</moldb-formula> <moldb-inchi>InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3</moldb-inchi> <moldb-inchikey>VCJAUIYSQAXNGB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">217.268</moldb-average-mass> <moldb-mono-mass type="decimal">217.110278727</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>219043</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>CHEM044631</chemdb-id> <dsstox-id>DTXSID60290526</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006608</stoff-ident-id> <susdat-id>NS00007215</susdat-id> <iupac>ethyl 2-cyano-2-phenylbutanoate</iupac> <moldb-polar-surface-area>50.09</moldb-polar-surface-area> <moldb-refractivity>61.25630000000002</moldb-refractivity> <moldb-polarizability>23.40458158837302</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.336966860097746</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.91</moldb-alogps-logp> <moldb-alogps-logs>-3.73</moldb-alogps-logs> <moldb-alogps-solubility>4.07e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylpropanes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0151190</sync-id> <structure-inchikey>VCJAUIYSQAXNGB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000200800000002000000010000000000000000000000000000000000003000000000000000000000004000080000000000000000000000000000000000000000000000000100000000020000020000100000000000000000000000200010000000000000000000000000000000000000000000000000000000000000040000000800000000000000000000000000100000000020000000000000000000000000000000200088080000040000000000000000000000000000000000000000000000000000000020000000800000000002000000200000000000000000000000000000040000000000400010000000000000000000040000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������(�������(������� ������`�������`�������(�������(������@(������@h�������@h�������@h�������@h�������@h��������������� ��(�������������� ��� � �h���h�� h� �h���h�� h�B����� �� ������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:12:56Z</structure-indexed-at> </compound>