<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:55 UTC</creation_date>
  <update_date>2025-11-19 00:56:19 UTC</update_date>
  <accession>FDB015573</accession>
  <name>7-Isopropyl-1,4-dimethylazulene</name>
  <description>obtained from essential oils, e.g. chamomile oil. 7-Isopropyl-1,4-dimethylazulene is found in many foods, some of which are fats and oils, fig, german camomile, and tea.</description>
  <synonyms>
    <synonym>1, 4-Dimethyl-7-isopropylazulene</synonym>
    <synonym>1,3,5,7,9-Guaiapentaene</synonym>
    <synonym>1,4-dimethyl-7-(1-methyl)-azulene (azulon)</synonym>
    <synonym>1,4-Dimethyl-7-(1-methylethyl)-azulene</synonym>
    <synonym>1,4-Dimethyl-7-(1-methylethyl)azulene</synonym>
    <synonym>1,4-Dimethyl-7-(1-methylethyl)azulene, 9CI</synonym>
    <synonym>1,4-dimethyl-7-(propan-2-yl)azulene</synonym>
    <synonym>1,4-Dimethyl-7-isopropyl-azulene</synonym>
    <synonym>1,4-Dimethyl-7-isopropylazulene</synonym>
    <synonym>1,4-Dimethyl-7-isopropylazulene (JAN)</synonym>
    <synonym>3,8-Dimethyl-5-(2-propyl)azulene</synonym>
    <synonym>7-isopropyl- 1,4-dimethylazulene</synonym>
    <synonym>7-Isopropyl-1,4-dimethyl-azulene</synonym>
    <synonym>AZ-8 beris</synonym>
    <synonym>Azulen-beris</synonym>
    <synonym>Azulene, 1,4-dimethyl-7-(1-methylethyl)-</synonym>
    <synonym>Azulene, 1,4-dimethyl-7-isopropyl-</synonym>
    <synonym>Azulene, 7-isopropyl-1, 4-dimethyl-</synonym>
    <synonym>Azulene, 7-isopropyl-1,4-dimethyl-</synonym>
    <synonym>Azulene, 7-isopropyl-1,4-dimethyl- (8CI)</synonym>
    <synonym>Azulol</synonym>
    <synonym>Azulon</synonym>
    <synonym>Azunol</synonym>
    <synonym>Azunol (TN)</synonym>
    <synonym>Cuteazul</synonym>
    <synonym>Eucazulen</synonym>
    <synonym>Eucazulene</synonym>
    <synonym>Guaiazulene</synonym>
    <synonym>Guajazulene</synonym>
    <synonym>Guiazulene</synonym>
    <synonym>Gurjunazulen</synonym>
    <synonym>Hepatoprotectant</synonym>
    <synonym>Kessazulen</synonym>
    <synonym>Kessazulene</synonym>
    <synonym>Purazulen</synonym>
    <synonym>S-Guaiazulene</synonym>
    <synonym>Silazulon</synonym>
    <synonym>Uroazulen</synonym>
    <synonym>Vaumigan</synonym>
    <synonym>Vetivazulen</synonym>
  </synonyms>
  <chemical_formula>C15H18</chemical_formula>
  <average_molecular_weight>198.3034</average_molecular_weight>
  <monisotopic_moleculate_weight>198.140850576</monisotopic_moleculate_weight>
  <iupac_name>1,4-dimethyl-7-(propan-2-yl)azulene</iupac_name>
  <traditional_iupac>azulon</traditional_iupac>
  <cas_registry_number>489-84-9</cas_registry_number>
  <smiles>CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1</smiles>
  <inchi>InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3</inchi>
  <inchikey>FWKQNCXZGNBPFD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.</description>
    <direct_parent>Guaianes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Sesquiterpenoids</sub_class>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Azulenes</alternative_parent>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
    </alternative_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>
    <external_descriptors>
      <external_descriptor>Eudesmanes</external_descriptor>
      <external_descriptor>Guaiane sesquiterpenoids</external_descriptor>
      <external_descriptor>Guaiane sesquiterpenoids</external_descriptor>
      <external_descriptor>sesquiterpene</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.99</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.40e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 31.5°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>5.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,4-dimethyl-7-(propan-2-yl)azulene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>198.3034</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>198.140850576</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C15H18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>FWKQNCXZGNBPFD-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>66.78</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.03</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>18856</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>136237</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>143971</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>70809</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>70810</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>70811</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>129366</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>129367</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>129368</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2745218</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2745219</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2745220</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2937472</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2937473</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2937474</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB36648</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>5550</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32578d60&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Black tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Fats and oils</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Fig</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ficus carica</name_scientific>
      <ncbi_taxonomy_id>3494</ncbi_taxonomy_id>
    </food>
    <food>
      <name>German camomile</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Matricaria recutita</name_scientific>
      <ncbi_taxonomy_id>127986</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Green tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Herbal tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Red tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Tea</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Camellia sinensis</name_scientific>
      <ncbi_taxonomy_id>4442</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
    <health_effect>
      <name>Anti peptic</name>
      <id>512</id>
      <definition/>
    </health_effect>
    <health_effect>
      <name>Anti pyretic</name>
      <id>567</id>
      <definition>A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever.</definition>
    </health_effect>
    <health_effect>
      <name>Anti ulcer</name>
      <id>676</id>
      <definition>One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.</definition>
    </health_effect>
    <health_effect>
      <name>Anti-allergic</name>
      <id>103</id>
      <definition>A drug used to treat allergic reactions.</definition>
    </health_effect>
    <health_effect>
      <name>Anti-inflammatory</name>
      <id>370</id>
      <definition>A substance that reduces or suppresses inflammation.</definition>
    </health_effect>
    <health_effect>
      <name>Anti-leprotic</name>
      <id>390</id>
      <definition>A substance that kills or slows the growth of bacteria.</definition>
    </health_effect>
  </health_effects>
</compound>
