<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:19:35 UTC</creation_date>
  <update_date>2026-04-16 22:51:30 UTC</update_date>
  <accession/>
  <common_name>OCIMENE</common_name>
  <class>SmallMolecule</class>
  <description>Ocimene is an organic compound with the chemical formula C10H16 and an average molecular weight of 136.23 g/mol. OCIMENE belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, the compound is utilized as a fragrance, as well as a flavouring and nutrient.

The substance is found in or released from 19 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the food, food processing and cookware sector, it is found in food packaging, food contact materials, the treatment of hops, and the preparation of wort or wine and sparkling wine. It is also present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Other recorded sources include medical devices in the healthcare, pharmaceuticals and veterinary products sector, lubricants in the energy, oil and gas sector, and household cleaning and consumer products such as tobacco product cases and pipe accessories. Exposure to ocimene can occur through touch, oral, and inhalation routes.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms>
    <synonym>beta-Ocimene</synonym>
    <synonym>trans-beta-Ocimene</synonym>
  </synonyms>
  <chemical_formula>C10H16</chemical_formula>
  <average_molecular_weight>136.234</average_molecular_weight>
  <monisotopic_moleculate_weight>136.125200512</monisotopic_moleculate_weight>
  <iupac_name>(3E)-3,7-dimethylocta-1,3,6-triene</iupac_name>
  <traditional_iupac>β-ocimene</traditional_iupac>
  <cas_registry_number>13877-91-3</cas_registry_number>
  <smiles>CC(C)=CC\C=C(/C)C=C</smiles>
  <inchi>InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+</inchi>
  <inchikey>IHPKGUQCSIINRJ-CSKARUKUSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Monoterpenoids</sub_class>
    <direct_parent>Acyclic monoterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkatrienes</alternative_parent>
      <alternative_parent>Branched unsaturated hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acyclic monoterpenoid</substituent>
      <substituent>Acyclic olefin</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkatriene</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Acyclic monoterpenoids</descriptor>
      <descriptor>Acyclic monoterpenoids</descriptor>
      <descriptor>Linear monoterpenes</descriptor>
      <descriptor>monoterpene</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.91</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.67e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(3E)-3,7-dimethylocta-1,3,6-triene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>136.234</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>136.125200512</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)=CC\C=C(/C)C=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IHPKGUQCSIINRJ-CSKARUKUSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>49.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226cec440&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>5281553</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4444881</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
