44262 <common-name>Ethyl 2-cyano-2-ethyl-3-methylhexanoate</common-name> <description>Ethyl 2-cyano-2-ethyl-3-methylhexanoate is an organic compound with the formula C12H21NO2 and an average molecular weight of 211.31 g/mol. Ethyl 2-cyano-2-ethyl-3-methylhexanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is identified as being found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.</description> <cas>100453-11-0</cas> <pubchem-id>45489849</pubchem-id> <chemical-formula>C12H21NO2</chemical-formula> <weight>211.3</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">2016-06-03T10:38:50Z</created-at> <updated-at type="dateTime">2026-08-18T20:20:00Z</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(C)C(CC)(C#N)C(=O)OCC</moldb-smiles> <moldb-formula>C12H21NO2</moldb-formula> <moldb-inchi>InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3</moldb-inchi> <moldb-inchikey>FOGOQVLUCORCHH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">211.305</moldb-average-mass> <moldb-mono-mass type="decimal">211.15722892</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>24590194</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>CHEM043157</chemdb-id> <dsstox-id>DTXSID80670482</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001995</stoff-ident-id> <susdat-id>NS00004251</susdat-id> <iupac>ethyl 2-cyano-2-ethyl-3-methylhexanoate</iupac> <moldb-polar-surface-area>50.09</moldb-polar-surface-area> <moldb-refractivity>59.512900000000016</moldb-refractivity> <moldb-polarizability>24.508645250085053</moldb-polarizability> <moldb-rotatable-bond-count>7</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>-7.284659091806757</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.14</moldb-alogps-logp> <moldb-alogps-logs>-3.37</moldb-alogps-logs> <moldb-alogps-solubility>9.05e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0180439</sync-id> <structure-inchikey>FOGOQVLUCORCHH-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000040000000200800000002000040010000000000000000000000000000000001003000000000000000000000000000000000000000000000000000000000000208000000000000000000000000024000020000100000000001000000000000220010000000000000000000000000000000000800000000000000000000000000040000000000000000000000000000000000000000000020000000000000000000000000000000200008000000000000000002000000000000000000000000000000000000000000000000000000000000000002000000000000000000000000080000000000000000000000400000000000000400040000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������`������� ������`�������`�������(�������(�������(�������(�������(�������`�������`������������������������������� ��� � �(� � � � ��B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:11:54Z</structure-indexed-at> </compound>