<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-26 01:42:53 UTC</creation_date>
  <update_date>2026-08-19 05:52:39 UTC</update_date>
  <accession/>
  <common_name>1,4-Dimethyl-7-ethylazulene</common_name>
  <class>SmallMolecule</class>
  <description>1,4-Dimethyl-7-ethylazulene is an organic compound with the formula C14H16 and an average molecular weight of 184.28 g/mol. 1,4-Dimethyl-7-ethylazulene belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, this substance is utilized as a conditioner and softener.

The compound is associated with 18 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, communication cables or conductors, electrodes, electrically stimulated smoking devices, and conductive bodies characterized by the conductive materials, among three other sources. In the category of household cleaning and consumer products, it appears in soap detergents, bleaching agents, pipe accessories, cigar cigarettes, and perfumes within detergents and soaps, along with one additional source. Furthermore, it is released from sources related to food, cookware, and food processing, specifically during the processing of meats, the preparation of vinegar, food preservation, and fermentation processes for beer.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C14H16</chemical_formula>
  <average_molecular_weight>184.2768</average_molecular_weight>
  <monisotopic_moleculate_weight>184.125200512</monisotopic_moleculate_weight>
  <iupac_name>7-ethyl-1,4-dimethylazulene</iupac_name>
  <traditional_iupac>chamazulene</traditional_iupac>
  <cas_registry_number>529-05-5</cas_registry_number>
  <smiles>CCC1=CC2=C(C)C=CC2=C(C)C=C1</smiles>
  <inchi>InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3</inchi>
  <inchikey>GXGJIOMUZAGVEH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Sesquiterpenoids</sub_class>
    <direct_parent>Guaianes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Azulenes</alternative_parent>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Aromatic hydrocarbon</substituent>
      <substituent>Azulene</substituent>
      <substituent>Guaiane sesquiterpenoid</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Polycyclic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Guaiane sesquiterpenoids</descriptor>
      <descriptor>Guaiane sesquiterpenoids</descriptor>
      <descriptor>Sesquiterpenoids (C15)</descriptor>
      <descriptor>sesquiterpenoid</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>4.95</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.24e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>7-ethyl-1,4-dimethylazulene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>184.2768</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>184.125200512</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC1=CC2=C(C)C=CC2=C(C)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C14H16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GXGJIOMUZAGVEH-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>62.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.05</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/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726c936d78&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB15931</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>10719</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10268</chemspider_id>
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</compound>
