<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:25:29 UTC</creation_date>
  <update_date>2026-08-20 00:17:37 UTC</update_date>
  <accession/>
  <common_name>1-Phenyl-1,3,3-trimethylindane</common_name>
  <class>SmallMolecule</class>
  <description>1-Phenyl-1,3,3-trimethylindane belongs to the indanes, a class of benzenoids within the organic compounds. This compound has the chemical formula C18H20 and an average molecular weight of 236.36 g/mol. It is utilized industrially as a fragrance.

The substance has been identified in four recorded sources, including drinking water, indoor air, food contact materials, and fixed capacitors and their manufacture. Exposure to 1-phenyl-1,3,3-trimethylindane may occur through inhalation, oral intake, or touch.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C18H20</chemical_formula>
  <average_molecular_weight>236.358</average_molecular_weight>
  <monisotopic_moleculate_weight>236.156500644</monisotopic_moleculate_weight>
  <iupac_name>1,1,3-trimethyl-3-phenyl-2,3-dihydro-1H-indene</iupac_name>
  <traditional_iupac>1,1,3-trimethyl-3-phenyl-2H-indene</traditional_iupac>
  <cas_registry_number>3910-35-8</cas_registry_number>
  <smiles>CC1(C)CC(C)(C2=CC=CC=C12)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3</inchi>
  <inchikey>ICLPNZMYHDVKKI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Indanes</class>
    <sub_class/>
    <direct_parent>Indanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Aromatic hydrocarbon</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Indane</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Polycyclic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <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>5.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.53e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1,3-trimethyl-3-phenyl-2,3-dihydro-1H-indene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>236.358</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>236.156500644</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1(C)CC(C)(C2=CC=CC=C12)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C18H20</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ICLPNZMYHDVKKI-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>87.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>28.35</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/>
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  <metabolism/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72262cfac0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>19793</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>18644</chemspider_id>
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