11537 <common-name>Pentanoic acid, 2,2-bis[[(1-oxopentyl)oxy]methyl]-1,3-propanediyl ester</common-name> <description nil="true"/> <cas>15834-04-5</cas> <pubchem-id>85131</pubchem-id> <chemical-formula>C25H44O8</chemical-formula> <weight>472.6</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">2016-05-19T03:22:25Z</created-at> <updated-at type="dateTime">2026-08-22T05:36:54Z</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>CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC</moldb-smiles> <moldb-formula>C25H44O8</moldb-formula> <moldb-inchi>InChI=1S/C25H44O8/c1-5-9-13-21(26)30-17-25(18-31-22(27)14-10-6-2,19-32-23(28)15-11-7-3)20-33-24(29)16-12-8-4/h5-20H2,1-4H3</moldb-inchi> <moldb-inchikey>ZQYCVIGMGPFQQS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">472.619</moldb-average-mass> <moldb-mono-mass type="decimal">472.303618377</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>76779</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>CHEM010432</chemdb-id> <dsstox-id>DTXSID20893259</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006210</stoff-ident-id> <susdat-id>NS00005043</susdat-id> <iupac>[3-pentanoyloxy-2,2-bis(pentanoyloxymethyl)propyl] pentanoate</iupac> <moldb-polar-surface-area>105.20000000000002</moldb-polar-surface-area> <moldb-refractivity>123.64929999999995</moldb-refractivity> <moldb-polarizability>54.8935253611717</moldb-polarizability> <moldb-rotatable-bond-count>24</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-6.432404617343234</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>4.80</moldb-alogps-logp> <moldb-alogps-logs>-5.56</moldb-alogps-logs> <moldb-alogps-solubility>1.30e-03 g/l</moldb-alogps-solubility> </compound>