<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:21:34 UTC</creation_date>
  <update_date>2026-04-14 18:10:49 UTC</update_date>
  <accession/>
  <common_name>PEPPERMINT, OIL (MENTHA PIPERITA L.)</common_name>
  <class>SmallMolecule</class>
  <description>PEPPERMINT, OIL (MENTHA PIPERITA L.) belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 965.54 g/mol, PEPPERMINT, OIL (MENTHA PIPERITA L.) is a heavy molecule. It is characterized by the chemical formula C62H108O7 and is classified within the superclass of lipids and lipid-like molecules.

In industrial applications, this compound serves several roles, acting as a fragrance, deodorizer, humectant, and dye. It is also utilized as a flavouring and nutrient. PEPPERMINT, OIL (MENTHA PIPERITA L.) is found in one recorded source: healthcare, pharmaceuticals, and veterinary products, specifically as a component of drugs for functional gastrointestinal disorders. Recorded exposure routes for this substance include oral, dental, nasal, respiratory, auricular, cutaneous, topical, and transdermal administration.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Oils, peppermint</synonym>
  </synonyms>
  <chemical_formula>C62H108O7</chemical_formula>
  <average_molecular_weight>965.539</average_molecular_weight>
  <monisotopic_moleculate_weight>964.809505818</monisotopic_moleculate_weight>
  <iupac_name>3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetate; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one</iupac_name>
  <traditional_iupac>(+-)-pulegone; (-)-menthyl acetate; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 3,9-epoxy-p-mentha-3,8-diene; menthol natural; p-menthan-3-one</traditional_iupac>
  <cas_registry_number>8006-90-4</cas_registry_number>
  <smiles>CC(C)C1CCC(C)CC1O.CC(C)C1CCC(C)CC1=O.CC1COC11CCC(C)CC1.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1.CC(C)C1CCC(C)CC1OC(C)=O</smiles>
  <inchi>InChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3</inchi>
  <inchikey>NQSRBDFLQKBVKK-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>Aromatic monoterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzofurans</alternative_parent>
      <alternative_parent>Bicyclic monoterpenoids</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Cyclic ketones</alternative_parent>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Furans</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Menthane monoterpenoids</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Oxetanes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Aromatic monoterpenoid</substituent>
      <substituent>Benzofuran</substituent>
      <substituent>Bicyclic monoterpenoid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Ether</substituent>
      <substituent>Furan</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Menthofuran monoterpenoid</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Oxetane</substituent>
      <substituent>P-menthane monoterpenoid</substituent>
    </substituents>
    <molecular_framework/>
    <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>3.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.02</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.88e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetate; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>965.539</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>964.809505818</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)C1CCC(C)CC1O.CC(C)C1CCC(C)CC1=O.CC1COC11CCC(C)CC1.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1.CC(C)C1CCC(C)CC1OC(C)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C62H108O7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NQSRBDFLQKBVKK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>56.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bafb76870&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11198</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>6850741</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
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  </targets>
</compound>
