<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:06:50 UTC</creation_date>
  <update_date>2026-08-22 13:29:07 UTC</update_date>
  <accession/>
  <common_name>Carbonic acid, dimethyl ester</common_name>
  <class>SmallMolecule</class>
  <description>Carbonic acid, dimethyl ester (C3H6O3) is a compound with an average molecular weight of 90.08 g/mol. Carbonic acid, dimethyl ester belongs to the carbonic acid diesters, a subclass of organic carbonic acids and derivatives within the organic compounds.

In industrial settings, the compound is used as a solvent (PMC6002542, PMC6617409, PMC9086859), a deodorizer, and as non-motive propellants, specifically as blowing agents. It has been identified in 30 recorded sources. These include electrical and electronic equipment such as antennas, communication cables or conductors, electric switches, cores yokes or armatures, and conductive bodies characterised by the conductive materials. It is found in household cleaning and consumer products, including soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and pipe accessories. Within the realm of food, food processing, and cookware, it is associated with food preservation, the processing of meats, the preparation of wine or sparkling wine, and fermentation processes for beer. Additional sources include coins, drinking water, and building and construction materials such as stairs, ramps, and roofs. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>dimethyl carbonate</synonym>
    <synonym>Dimethyl carbonate</synonym>
  </synonyms>
  <chemical_formula>C3H6O3</chemical_formula>
  <average_molecular_weight>90.0779</average_molecular_weight>
  <monisotopic_moleculate_weight>90.031694058</monisotopic_moleculate_weight>
  <iupac_name>dimethyl carbonate</iupac_name>
  <traditional_iupac>dimethyl carbonate</traditional_iupac>
  <cas_registry_number>616-38-6</cas_registry_number>
  <smiles>COC(=O)OC</smiles>
  <inchi>InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3</inchi>
  <inchikey>IEJIGPNLZYLLBP-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>Carbonic acid diesters</sub_class>
    <direct_parent>Carbonic acid diesters</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonic acid diester</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>carbonate ester</descriptor>
    </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>0.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.03</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.40</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.25e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.54</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>dimethyl carbonate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>90.0779</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>90.031694058</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC(=O)OC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H6O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IEJIGPNLZYLLBP-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>35.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>19.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>8.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</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/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72247a8490&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>12021</pubchem_compound_id>
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