<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4894</id>
  <title>T3D4839</title>
  <common-name>Isoamyl butyrate</common-name>
  <description>Isoamyl butyrate is found in alcoholic beverages. Isoamyl butyrate is present in fruit aromas, e.g. apricot, melon, mango etc. Also present in wines, eucalyptus oil and coconut oil. Isoamyl butyrate is used in fruit flavours.</description>
  <cas>106-27-4</cas>
  <pubchem-id>7795</pubchem-id>
  <chemical-formula>C9H18O2</chemical-formula>
  <weight nil="true"/>
  <appearance></appearance>
  <melting-point>-73.2 °C</melting-point>
  <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></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">2014-09-11T05:18:42Z</created-at>
  <updated-at type="dateTime">2026-03-31T22:10:46Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id nil="true"/>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCC(=O)OCCC(C)C</moldb-smiles>
  <moldb-formula>C9H18O2</moldb-formula>
  <moldb-inchi>InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3</moldb-inchi>
  <moldb-inchikey>PQLMXFQTAMDXIZ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">158.238</moldb-average-mass>
  <moldb-mono-mass type="decimal">158.13067982</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB40221</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>7507</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>CHEM003795</chemdb-id>
  <dsstox-id>DTXSID3042059</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>3-methylbutyl butanoate</iupac>
</compound>
