<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:45:59 UTC</creation_date>
  <update_date>2026-08-22 15:31:15 UTC</update_date>
  <accession/>
  <common_name>1,2,4-Butanetriol</common_name>
  <class>SmallMolecule</class>
  <description>1,2,4-Butanetriol is an organic compound with the chemical formula C4H10O3 and an average molecular weight of 106.12 g/mol. 1,2,4-Butanetriol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds.

This compound is utilized in the production of plastics, specifically in Polyamide and Polyethylene Terephthalate. It is found in or released from 16 recorded sources across several categories. Within electrical and electronic equipment, it is associated with contacts, antennas, electrically stimulated smoking devices, emergency protective devices, and electric switches, among three other sources. In the realm of household cleaning and consumer products, it is linked to soap detergents, bleaching agents, cigar cigarettes, tobacco pipes, pipe accessories, and one additional source. Furthermore, it is found in building and construction materials, specifically tents or canopies, and is involved in food, food processing, and cookware through fermentation processes for beer.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>butane-1,2,4-triol</synonym>
  </synonyms>
  <chemical_formula>C4H10O3</chemical_formula>
  <average_molecular_weight>106.1204</average_molecular_weight>
  <monisotopic_moleculate_weight>106.062994186</monisotopic_moleculate_weight>
  <iupac_name>butane-1,2,4-triol</iupac_name>
  <traditional_iupac>1,2,4-butanetriol</traditional_iupac>
  <cas_registry_number>3068-00-6</cas_registry_number>
  <smiles>OCCC(O)CO</smiles>
  <inchi>InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2</inchi>
  <inchikey>ARXKVVRQIIOZGF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Alcohols and polyols</sub_class>
    <direct_parent>Secondary alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary 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>-1.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.98</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.02e+03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-1.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>butane-1,2,4-triol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>106.1204</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>106.062994186</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCC(O)CO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H10O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ARXKVVRQIIOZGF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>60.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>25.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</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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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72452f21c8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>18302</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>17287</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
