<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:21:39 UTC</creation_date>
  <update_date>2026-04-17 16:02:58 UTC</update_date>
  <accession/>
  <common_name>PERILLALDEHYDE</common_name>
  <class>SmallMolecule</class>
  <description>PERILLALDEHYDE belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C10H14O and an average molecular weight of 150.22 g/mol. Industrially, it is utilized as a fragrance, deodorizer, softener, conditioner, flavouring, and nutrient.

The substance is released from or found in twelve recorded sources across various categories. Within food, food processing, and cookware, it is associated with food contact materials, fermentation processes for beer, the preparation of vinegar, wort, and wine or sparkling wine, among one other source. In the realm of household cleaning and consumer products, it is found in soap detergents, bleaching agents, and tobacco smoke filters. It is also recorded in household items such as coins and badges, as well as in building and construction materials like tents or canopies. Exposure routes for the compound include touch, inhalation, and oral contact.

Regarding plastics, perillaldehyde is present in polyethylene terephthalate and is released in polystyrene and polypropylene.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(R)-Perillaldehyde</synonym>
    <synonym>(S)-Perillaldehyde</synonym>
  </synonyms>
  <chemical_formula>C10H14O</chemical_formula>
  <average_molecular_weight>150.221</average_molecular_weight>
  <monisotopic_moleculate_weight>150.104465071</monisotopic_moleculate_weight>
  <iupac_name>4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde</iupac_name>
  <traditional_iupac>(+)-perillaldehyde</traditional_iupac>
  <cas_registry_number>2111-75-3</cas_registry_number>
  <smiles>[H]C(=O)C1=CCC(CC1)C(C)=C</smiles>
  <inchi>InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3</inchi>
  <inchikey>RUMOYJJNUMEFDD-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>Aldehydes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocyclic monoterpenoids</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic monoterpenoid</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>P-menthane monoterpenoid</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Cyclic monoterpenes</descriptor>
      <descriptor>Menthane monoterpenoids</descriptor>
      <descriptor>Menthane monoterpenoids</descriptor>
      <descriptor>a small molecule</descriptor>
      <descriptor>aldehyde</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>2.97</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.81e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>150.221</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>150.104465071</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H]C(=O)C1=CCC(CC1)C(C)=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H14O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RUMOYJJNUMEFDD-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>47.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>16441</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>15589</chemspider_id>
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</compound>
