<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3273</id>
  <title>T3D3231</title>
  <common-name>2-Propenyl 3-methylbutanoate</common-name>
  <description>2-Propenyl 3-methylbutanoate is a flavouring ingredient.</description>
  <cas>2835-39-4</cas>
  <pubchem-id>17816</pubchem-id>
  <chemical-formula>C8H14O2</chemical-formula>
  <weight>142.099380</weight>
  <appearance>Colorless to pale yellow clear liquid (L1275).</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity>Allyl isovalerate has low irritancy potential. It is deduced that one of its metabolites,isovaleric acid, is toxic, based upon the effects of an inborn error of leucine metabolism caused by isovaleryl-coenzyme A dehydrogenase deficiency (L1276).</mechanism-of-toxicity>
  <metabolism>Allyl isovalerate is metabolized to isovaleric acid, which can conjugate with glycine, and allyl alcohol, which could then be further metabolized via two pathways to form either acrolein or glycidol, from which a variety of metabolites could result (L1276).</metabolism>
  <toxicity>LD50: 230 mg/kg (Oral, Rat) (L1275)
LD50: 500 mg/kg (Oral, Mouse) (L1275)
LD50: 560 mg/kg (Dermal, Rabbit) (L1275)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source>Allyl isovalerate has been used since the 1950s as a raw material for fragrances incosmetics, lotions and perfumes and in certain food products, although it is not known whether it is currently used in this way (L1276).</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Harmful in contact with skin and if swallowed. Exposure via inhalation may result in bronchospasm and rarely, upper airway swelling or acute lung injury (T36, L1275). </health-effects>
  <symptoms>Irritating to eyes, respiratory system, and skin. Headache, rhinorrhea, cough, shortness of breath, chest pain (L1275). </symptoms>
  <treatment>Consider dilution with water or milk in case of ingestion. After inhalation, move patient to fresh air and monitor for respiratory distress. In case of eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. (T36)</treatment>
  <created-at type="dateTime">2009-07-30T17:56:36Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19318</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id>2-KETO-ISOVALERATE</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Allyl isovalerate</stitch-id>
  <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)CC(=O)OCC=C</moldb-smiles>
  <moldb-formula>C8H14O2</moldb-formula>
  <moldb-inchi>InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3</moldb-inchi>
  <moldb-inchikey>InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">142.1956</moldb-average-mass>
  <moldb-mono-mass type="decimal">142.099379692</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB38036</hmdb-id>
  <chembl-id>CHEMBL1887355</chembl-id>
  <chemspider-id>16835</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>
