<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:01:01 UTC</creation_date>
  <update_date>2026-08-23 07:25:56 UTC</update_date>
  <accession/>
  <common_name>Di-Isopropyl ether</common_name>
  <class>SmallMolecule</class>
  <description>Di-Isopropyl ether (C6H14O) is an organic oxygen compound with an average molecular weight of 102.18 g/mol. Di-Isopropyl ether belongs to the ethers, a subclass of organooxygen compounds within the organic compounds.

This compound has been identified in or released from 35 recorded sources across multiple sectors. Within the building and construction industry, it is associated with ceilings, tents or canopies, waterproofing sprays, and sunshades awnings or outside screens. In the food, food processing and cookware sector, it is found in food contact materials, food preservation, the processing of fish, the treatment of hops, and fermentation processes for beer. It is also present in drinking water and water supply systems, including tap water, bottled water, desalinated water, and general drinking water. Additionally, the compound is detected in aquatic systems and sediments, specifically in seawater, freshwater, surface water, and groundwater.

Further sources include wastewater, sanitation and biosolids, where it appears in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. In the electrical and electronic equipment sector, it is linked to fixed capacitors and their manufacture, hybrid capacitors, electrodes, and conductors or conductive bodies characterised by the conductive materials. Beyond these categories, it is recorded in five additional sectors. Human exposure to di-isopropyl ether can occur through oral, inhalation, and touch routes.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>diisopropyl ether</synonym>
    <synonym>Isopropyl ether</synonym>
  </synonyms>
  <chemical_formula>C6H14O</chemical_formula>
  <average_molecular_weight>102.177</average_molecular_weight>
  <monisotopic_moleculate_weight>102.104465071</monisotopic_moleculate_weight>
  <iupac_name>2-(propan-2-yloxy)propane</iupac_name>
  <traditional_iupac>diisopropyl ether</traditional_iupac>
  <cas_registry_number>108-20-3</cas_registry_number>
  <smiles>CC(C)OC(C)C</smiles>
  <inchi>InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3</inchi>
  <inchikey>ZAFNJMIOTHYJRJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Ethers</sub_class>
    <direct_parent>Dialkyl ethers</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Hydrocarbon derivative</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>1.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.20</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.38e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.67</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(propan-2-yloxy)propane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>102.177</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>102.104465071</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)OC(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H14O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ZAFNJMIOTHYJRJ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>9.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>31.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>12.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72218c0010&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7914</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7626</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
