<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4643</id>
  <title>T3D4589</title>
  <common-name>Butanone</common-name>
  <description>Butanone occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia).</description>
  <cas>78-93-3</cas>
  <pubchem-id>6569</pubchem-id>
  <chemical-formula>C4H8O</chemical-formula>
  <weight>72.11</weight>
  <appearance nil="true"/>
  <melting-point>-86.6 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>223.0 mg/mL</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>It is made by some trees and found in some fruits and vegetables in small amounts.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-05T17:11:35Z</created-at>
  <updated-at type="dateTime">2026-04-17T19:10:29Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Butanone</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C02845</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>28398</chebi-id>
  <biocyc-id>DIHYDROXY-BUTANONE-P</biocyc-id>
  <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>CCC(C)=O</moldb-smiles>
  <moldb-formula>C4H8O</moldb-formula>
  <moldb-inchi>InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3</moldb-inchi>
  <moldb-inchikey>ZWEHNKRNPOVVGH-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">72.1057</moldb-average-mass>
  <moldb-mono-mass type="decimal">72.057514878</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>0.29</logp>
  <hmdb-id>HMDB00474</hmdb-id>
  <chembl-id>CHEMBL15849</chembl-id>
  <chemspider-id>6321</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>Vergnaud, Paul.  The manufacture of butanediol and butanone. (1950),  </synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003549</chemdb-id>
  <dsstox-id>DTXSID3021516</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>butan-2-one</iupac>
</compound>
