13401 <common-name>1,3-Propanediol, 2,2-dimethyl-, dibenzoate</common-name> <description nil="true"/> <cas>4196-89-8</cas> <pubchem-id>20169</pubchem-id> <chemical-formula>C19H20O4</chemical-formula> <weight>312.4</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">2016-05-19T03:53:08Z</created-at> <updated-at type="dateTime">2026-04-17T17:06:30Z</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)(COC(=O)C1=CC=CC=C1)COC(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C19H20O4</moldb-formula> <moldb-inchi>InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3</moldb-inchi> <moldb-inchikey>DYJIIMFHSZKBDY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">312.365</moldb-average-mass> <moldb-mono-mass type="decimal">312.136159124</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>CHEM012296</chemdb-id> <dsstox-id>DTXSID1038822</dsstox-id> <toxcast-id>38822</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>52.6</moldb-polar-surface-area> <moldb-refractivity>87.82230000000004</moldb-refractivity> <moldb-polarizability>34.029219729179815</moldb-polarizability> <moldb-rotatable-bond-count>8</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>-6.590809757483001</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>4.27</moldb-alogps-logp> <moldb-alogps-logs>-5.08</moldb-alogps-logs> <moldb-alogps-solubility>2.61e-03 g/l</moldb-alogps-solubility> </compound>