<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5053</id>
  <title>T3D4994</title>
  <common-name>Dibenzylideneacetone</common-name>
  <description>Dibenzylideneacetone or dibenzalacetone, often abbreviated dba, is an organic compound with the formula C17H14O. It is a bright-yellow solid insoluble in water, but soluble in ethanol. Dibenzylideneacetone is used as a sunscreen component and as a ligand in organometallic chemistry, for instance in tris(dibenzylideneacetone)dipalladium(0). In this case, it is a labile ligand that is easily displaced by stronger ligands like triphenylphosphine, hence it serves a useful entry point into palladium(0) chemistry. (L2096)</description>
  <cas>538-58-9</cas>
  <pubchem-id>640180</pubchem-id>
  <chemical-formula>C17H14O</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder</appearance>
  <melting-point>110-111 °C </melting-point>
  <boiling-point>130 °C</boiling-point>
  <density nil="true"/>
  <solubility>Insoluble</solubility>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Dibenzylideneacetone is used as a sunscreen component and as a ligand in organometallic chemistry. (L2096)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Dibenzylideneacetone is an irritant.</health-effects>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-10-15T22:01:21Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:27:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Dibenzylideneacetone</wikipedia>
  <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>[H]\C(=C(\[H])C1=CC=CC=C1)C(=O)C(\[H])=C(/[H])C1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C17H14O</moldb-formula>
  <moldb-inchi>InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+</moldb-inchi>
  <moldb-inchikey>InChIKey=WMKGGPCROCCUDY-PHEQNACWSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">234.2925</moldb-average-mass>
  <moldb-mono-mass type="decimal">234.10446507</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL17201</chembl-id>
  <chemspider-id>555548</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"/>
</compound>
