<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4993</id>
  <title>T3D4938</title>
  <common-name>2-Ethylhexanoic acid</common-name>
  <description>2-Ethylhexanoic acid is found in fruits. 2-Ethylhexanoic acid is found in grapes

2-Ethylhexanoic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.</description>
  <cas>149-57-5</cas>
  <pubchem-id>8697</pubchem-id>
  <chemical-formula>C8H16O2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility>2 mg/mL at 20 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:23:15Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:27:00Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/2-Ethylhexanoic_acid</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>744024</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCC(CC)C(O)=O</moldb-smiles>
  <moldb-formula>C8H16O2</moldb-formula>
  <moldb-inchi>InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)</moldb-inchi>
  <moldb-inchikey>InChIKey=OBETXYAYXDNJHR-UHFFFAOYNA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">144.2114</moldb-average-mass>
  <moldb-mono-mass type="decimal">144.115029756</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.64</logp>
  <hmdb-id>HMDB31230</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>8373</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></synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
