<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:28:10 UTC</creation_date>
  <update_date>2026-08-18 01:48:06 UTC</update_date>
  <accession/>
  <common_name>ALPHA-TERPINENE</common_name>
  <class>SmallMolecule</class>
  <description>ALPHA-TERPINENE belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C10H16 and an average molecular weight of 136.24 g/mol. In biological contexts, it acts as an antioxidant (PMC8776015). Industrial applications for the substance include its use as a fragrance, as well as a flavouring and nutrient (PMC8776015).

The compound is present in polyethylene terephthalate and is found in or released from 36 recorded sources across multiple sectors. Within the energy, oil &amp; gas sector, it is found in lubricants. In healthcare, pharmaceuticals &amp; veterinary products, it is associated with medical devices. It is present in textiles, leather &amp; furnishings, specifically in carpets, rugs, and synthetic textiles. Household cleaning &amp; consumer products containing the compound include perfumes within detergents and soaps, bleaching agents, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices, among four others. In the food, food processing &amp; cookware sector, it is found in food contact materials, food packaging, food preservation, the preparation of wine or sparkling wine, and fermentation processes for beer, along with three more sources. Additionally, it is found in electrical &amp; electronic equipment, including batteries, capacitors, printed circuit boards, cell phones, wires and cables, and eight more items. Recorded exposure routes for ALPHA-TERPINENE include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms>
    <synonym>1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene</synonym>
    <synonym>Terpenene</synonym>
    <synonym>Terpinene</synonym>
  </synonyms>
  <chemical_formula>C10H16</chemical_formula>
  <average_molecular_weight>136.238</average_molecular_weight>
  <monisotopic_moleculate_weight>136.125200515</monisotopic_moleculate_weight>
  <iupac_name>1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene</iupac_name>
  <traditional_iupac>terpinene</traditional_iupac>
  <cas_registry_number>99-86-5</cas_registry_number>
  <smiles>CC(C)C1=CC=C(C)CC1</smiles>
  <inchi>InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3</inchi>
  <inchikey>YHQGMYUVUMAZJR-UHFFFAOYSA-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>Menthane monoterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>Branched unsaturated hydrocarbons</alternative_parent>
      <alternative_parent>Cyclic olefins</alternative_parent>
      <alternative_parent>Monocyclic monoterpenoids</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Cyclic olefin</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Monocyclic monoterpenoid</substituent>
      <substituent>Olefin</substituent>
      <substituent>P-menthane monoterpenoid</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Cyclic monoterpenes</descriptor>
      <descriptor>Menthane monoterpenoids</descriptor>
      <descriptor>Menthane monoterpenoids</descriptor>
      <descriptor>a monoterpenoid</descriptor>
      <descriptor>monoterpene</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.51</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.98e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>136.238</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>136.125200515</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)C1=CC=C(C)CC1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YHQGMYUVUMAZJR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>47.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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:0x00007f72a06960f8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7462</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7182</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <general_references/>
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</compound>
