<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:30:48 UTC</creation_date>
  <update_date>2026-04-17 15:52:49 UTC</update_date>
  <accession/>
  <common_name>(-)-beta-Pinene</common_name>
  <class>SmallMolecule</class>
  <description>(-)-beta-Pinene is an organic compound with the formula C10H16 and an average molecular weight of 136.23 g/mol. (-)-beta-Pinene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, the compound is utilized as a fragrance.

This substance is present in polyethylene terephthalate and is found in or released from 31 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, and wires and cables, among six other items. In food, food processing and cookware, it is linked to food packaging, food contact materials, and the preparation of wort, vinegar, and wine or sparkling wine, as well as one additional source. Household cleaning and consumer product sources include tobacco product cases, tobacco product moisture control, pipe accessories, other smoking requisites, and non-electric simulated smoking devices. It is also found in textiles, leather and furnishings, specifically in synthetic textiles and carpets and rugs, as well as in building and construction materials such as fencing and ceilings. Additionally, it is present in drinking water and water supply, along with four other sectors. Recorded routes of exposure for (-)-beta-Pinene include oral, touch, and inhalation.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms>
    <synonym>(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane</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>(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane</iupac_name>
  <traditional_iupac>(-)-β-pinene</traditional_iupac>
  <cas_registry_number>18172-67-3</cas_registry_number>
  <smiles>CC1(C)[C@@H]2C[C@H]1C(=C)CC2</smiles>
  <inchi>InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1</inchi>
  <inchikey>WTARULDDTDQWMU-IUCAKERBSA-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>Bicyclic monoterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>Branched unsaturated hydrocarbons</alternative_parent>
      <alternative_parent>Cyclic olefins</alternative_parent>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homopolycyclic compound</substituent>
      <substituent>Bicyclic monoterpenoid</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Cyclic olefin</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Olefin</substituent>
      <substituent>Pinane monoterpenoid</substituent>
      <substituent>Polycyclic hydrocarbon</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aliphatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Bicyclic monoterpenoids</descriptor>
      <descriptor>Bicyclic monoterpenoids</descriptor>
      <descriptor>Cyclic monoterpenes</descriptor>
      <descriptor>beta-pinene</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>3.94</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.33</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.37e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane</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>CC1(C)[C@@H]2C[C@H]1C(=C)CC2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WTARULDDTDQWMU-IUCAKERBSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>43.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</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:0x00007f7225cc03c8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>440967</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>389794</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
