11997 <common-name>1,4-Butanediyl bis(2-methyl-2-propenoate)</common-name> <description nil="true"/> <cas>2082-81-7</cas> <pubchem-id>16387</pubchem-id> <chemical-formula>C12H18O4</chemical-formula> <weight>226.27</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">2016-05-19T03:29:45Z</created-at> <updated-at type="dateTime">2026-04-17T16:02:15Z</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(=O)OCCCCOC(=O)C(C)=C</moldb-smiles> <moldb-formula>C12H18O4</moldb-formula> <moldb-inchi>InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3</moldb-inchi> <moldb-inchikey>XOJWAAUYNWGQAU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">226.272</moldb-average-mass> <moldb-mono-mass type="decimal">226.12050906</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>15540</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>CHEM010892</chemdb-id> <dsstox-id>DTXSID4044870</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001221</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>52.60000000000001</moldb-polar-surface-area> <moldb-refractivity>60.37620000000001</moldb-refractivity> <moldb-polarizability>25.270108213153314</moldb-polarizability> <moldb-rotatable-bond-count>9</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>-6.531313503102584</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.54</moldb-alogps-logp> <moldb-alogps-logs>-2.73</moldb-alogps-logs> <moldb-alogps-solubility>4.18e-01 g/l</moldb-alogps-solubility> </compound>