<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:55:07 UTC</creation_date>
  <update_date>2026-08-19 22:30:02 UTC</update_date>
  <accession/>
  <common_name>Urea, tetrabutyl-</common_name>
  <class>SmallMolecule</class>
  <description>Urea, tetrabutyl- is an organic compound with the formula C17H36N2O and an average molecular weight of 284.49 g/mol. Urea, tetrabutyl- belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. This substance has been identified in two recorded sources: indoor air (air, dust &amp; atmospheric transport) and drinking water (drinking water &amp; water supply). Exposure to the compound occurs through oral and inhalation routes.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,1,3,3-tetrabutylurea</synonym>
    <synonym>1,1,3,3-Tetrabutylurea</synonym>
    <synonym>tetrabutylurea</synonym>
  </synonyms>
  <chemical_formula>C17H36N2O</chemical_formula>
  <average_molecular_weight>284.488</average_molecular_weight>
  <monisotopic_moleculate_weight>284.282763787</monisotopic_moleculate_weight>
  <iupac_name>1,1,3,3-tetrabutylurea</iupac_name>
  <traditional_iupac>1,1,3,3-tetrabutylurea</traditional_iupac>
  <cas_registry_number>4559-86-8</cas_registry_number>
  <smiles>CCCCN(CCCC)C(=O)N(CCCC)CCCC</smiles>
  <inchi>InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3</inchi>
  <inchikey>SNDGLCYYBKJSOT-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Organic carbonic acids and derivatives</class>
    <sub_class>Ureas</sub_class>
    <direct_parent>Ureas</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Urea</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>4.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.50</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.78</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.73e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>0.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1,3,3-tetrabutylurea</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>284.488</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>284.282763787</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCN(CCCC)C(=O)N(CCCC)CCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C17H36N2O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>SNDGLCYYBKJSOT-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>23.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>88.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>36.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>12</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/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>20691</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>19485</chemspider_id>
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</compound>
