<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3246</id>
  <title>T3D3204</title>
  <common-name>7-Methyl-3-methylene-1,6-octadiene</common-name>
  <description>7-Methyl-3-methylene-1,6-octadiene is found in allspice. 7-Methyl-3-methylene-1,6-octadiene is found in many essential oils, e.g. hop oil. 7-Methyl-3-methylene-1,6-octadiene is a flavouring agent.</description>
  <cas>123-35-3</cas>
  <pubchem-id>31253</pubchem-id>
  <chemical-formula>C10H16</chemical-formula>
  <weight>136.125200</weight>
  <appearance>Yellow, oily liquid (T39).</appearance>
  <melting-point>&lt; -10°C</melting-point>
  <boiling-point>166-168°C</boiling-point>
  <density nil="true"/>
  <solubility>0.0056 mg/mL at 25°C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Dermal   ; inhalation  </route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Myrcene exhibits tyrosinase inhibitory activities, which plays an important role in neuromelanin formation (A2448).</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity>LD50: &gt;5000.00 mg/kg (Oral, Rat) (L1203)
LD50: &gt;5000.00 mg/kg (Dermal, Rabbit) (L1203)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Perfume chemicals and flavoring.  Myrcene is the major constituent of oil of bay and hop which are used in the manufacture of alcoholic beverages. Myrcene is also present in lemon grass (Cymbopogon citratus), a plant widely used in Brazilian folk medicine. Recently, it was shown that myrcene is a very potent analgesic substance and might be an alternative to the already available analgesic drugs (T39, A2447).</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Health effects may include dermatitis (A334).</health-effects>
  <symptoms>Sneezing, itching, and increased nasal congestion (A334).</symptoms>
  <treatment>Monitor for respiratory distress in case of inhalation exposure. Irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. Administer symptomatic treatment as necessary. (T36)</treatment>
  <created-at type="dateTime">2009-07-30T17:56:23Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:00Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C06074</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>17221</chebi-id>
  <biocyc-id>CPD-4888</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Myrcene</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id>3633</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)=CCCC(=C)C=C</moldb-smiles>
  <moldb-formula>C10H16</moldb-formula>
  <moldb-inchi>InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3</moldb-inchi>
  <moldb-inchikey>InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">136.234</moldb-average-mass>
  <moldb-mono-mass type="decimal">136.125200512</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>4.17</logp>
  <hmdb-id>HMDB38169</hmdb-id>
  <chembl-id>CHEMBL455491</chembl-id>
  <chemspider-id>28993</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>
