<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4817</id>
  <title>T3D4762</title>
  <common-name>1,3-Butanediol</common-name>
  <description>1,3-Butanediol is found in pepper (c. annuum). 1,3-Butanediol is a solvent for flavouring agents 1,3-Butanediol is an organic chemical, an alcohol. It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is one of four stable isomers of butanediol. In biology, 1,3-butanediol is used as a hypoglycaemic agent. 1,3-Butanediol belongs to the family of Secondary Alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).</description>
  <cas>107-88-0</cas>
  <pubchem-id>7896</pubchem-id>
  <chemical-formula>C4H10O2</chemical-formula>
  <weight>90.12</weight>
  <appearance></appearance>
  <melting-point>&lt; -50°C</melting-point>
  <boiling-point>207.5°C</boiling-point>
  <density nil="true"/>
  <solubility>1E+006 mg/L (at 25°C)</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>1,3-Butanediol is found in pepper (c. annuum). It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. In biology, 1,3-butanediol is used as a hypoglycaemic agent.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T05:15:30Z</created-at>
  <updated-at type="dateTime">2026-04-16T21:12:23Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/1,3-Butanediol</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>52683</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB02202</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(O)CCO</moldb-smiles>
  <moldb-formula>C4H10O2</moldb-formula>
  <moldb-inchi>InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3</moldb-inchi>
  <moldb-inchikey>PUPZLCDOIYMWBV-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">90.121</moldb-average-mass>
  <moldb-mono-mass type="decimal">90.068079564</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB31320</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>13837670</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>&lt;p&gt;Akinobu Matsuyama, Yoshinori Kobayashi, &amp;#8220;Process for producing optically active 1,3-butanediol.&amp;#8221; U.S. Patent US5336619, issued January, 1989.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003719</chemdb-id>
  <dsstox-id>DTXSID8026773</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00008159</susdat-id>
  <iupac>butane-1,3-diol</iupac>
</compound>
