<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:05:25 UTC</creation_date>
  <update_date>2026-08-25 15:55:54 UTC</update_date>
  <accession/>
  <common_name>2-Butyl-2-ethyl-1,3-propanediol</common_name>
  <class>SmallMolecule</class>
  <description>2-Butyl-2-ethyl-1,3-propanediol is an organic compound with the chemical formula C9H20O2 and an average molecular weight of 160.26 g/mol. 2-Butyl-2-ethyl-1,3-propanediol belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. In industrial applications, this compound is utilized as a humectant as well as a softener and conditioner.

The substance is found in or released from 13 recorded sources. Within electrical and electronic equipment, it is associated with antennas, electric switches, emergency protective devices, power cables, and superconductive or hyperconductive conductors cables or transmission lines, among two other sources. In the context of food, food processing, and cookware, it is found in food contact materials, processing meats, and fermentation processes for beer. Additionally, it has been identified in drinking water and water supply systems, as well as in building and construction materials specifically related to ceilings. It is also present in household cleaning and consumer products, such as bleaching agents. Recorded routes of exposure for this compound include inhalation, oral ingestion, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-butyl-2-ethylpropane-1,3-diol</synonym>
    <synonym>2-butyl-2-ethylpropanediol</synonym>
  </synonyms>
  <chemical_formula>C9H20O2</chemical_formula>
  <average_molecular_weight>160.257</average_molecular_weight>
  <monisotopic_moleculate_weight>160.146329884</monisotopic_moleculate_weight>
  <iupac_name>2-butyl-2-ethylpropane-1,3-diol</iupac_name>
  <traditional_iupac>2-butyl-2-ethylpropane-1,3-diol</traditional_iupac>
  <cas_registry_number>115-84-4</cas_registry_number>
  <smiles>CCCCC(CC)(CO)CO</smiles>
  <inchi>InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3</inchi>
  <inchikey>DSKYSDCYIODJPC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty alcohols</sub_class>
    <direct_parent>Fatty alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Fatty alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</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>1.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.72</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.22</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.70e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.74</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-butyl-2-ethylpropane-1,3-diol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>160.257</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>160.146329884</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCC(CC)(CO)CO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H20O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DSKYSDCYIODJPC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>46.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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:0x00007f727ad37630&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>61038</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>54997</chemspider_id>
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  <biocyc_id/>
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</compound>
