<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-26 00:41:58 UTC</creation_date>
  <update_date>2026-08-22 15:31:02 UTC</update_date>
  <accession/>
  <common_name>(2R*,3R*)-1,2,3-Butanetriol</common_name>
  <class>SmallMolecule</class>
  <description>(2R*,3R*)-1,2,3-Butanetriol is an organic compound with the chemical formula C4H10O3 and an average molecular weight of 106.12 g/mol. (2R*,3R*)-1,2,3-Butanetriol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds.

This substance is found in or released from eight recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, communication cables or conductors, fixed capacitors and their manufacture, magnets, and electrically stimulated smoking devices. In the context of household cleaning and consumer products, the compound is linked to bleaching agents and tobacco smoke filters. Additionally, it is identified in food, food processing and cookware, specifically appearing in fermentation processes for beer.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1-Deoxy-L-erythritol</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-1,2,3-triol</iupac_name>
  <traditional_iupac>1,2,3-trihydroxybutane</traditional_iupac>
  <cas_registry_number>4435-50-1</cas_registry_number>
  <smiles>CC(O)C(O)CO</smiles>
  <inchi>InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3</inchi>
  <inchikey>YAXKTBLXMTYWDQ-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>-1.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.75</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.97</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.96e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-1.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>13.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>butane-1,2,3-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>CC(O)C(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/c1-3(6)4(7)2-5/h3-7H,2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YAXKTBLXMTYWDQ-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>24.93</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7279ae3538&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>20497</pubchem_compound_id>
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</compound>
