<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:17:59 UTC</creation_date>
  <update_date>2026-05-14 19:39:19 UTC</update_date>
  <accession/>
  <common_name>Magnesium acetate</common_name>
  <class>SmallMolecule</class>
  <description>Magnesium acetate is an organic compound with the formula C12H22O4 and an average molecular weight of 230.30 g/mol. Magnesium acetate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds.

In industrial settings, the compound serves several roles and uses, acting as a catalyst, a pH regulating agent, and as processing aids not otherwise specified. It is identified in 16 recorded sources across various sectors. Within electrical and electronic equipment, it is found in electrodes, hybrid capacitors, fixed capacitors and their manufacture, antennas, conductors or conductive bodies characterised by the conductive materials, and two additional sources. Its presence in food, food processing, and cookware includes food preservation, food contact materials, processing meats, and fermentation processes for beer. In the category of household cleaning and consumer products, it is associated with soap detergents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Additionally, it is recorded in household items such as watch chains. Recorded exposure routes for the compound include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,4-dibutyl butanedioate</synonym>
    <synonym>Dibutyl butanedioate</synonym>
  </synonyms>
  <chemical_formula>C12H22O4</chemical_formula>
  <average_molecular_weight>230.304</average_molecular_weight>
  <monisotopic_moleculate_weight>230.151809188</monisotopic_moleculate_weight>
  <iupac_name>1,4-dibutyl butanedioate</iupac_name>
  <traditional_iupac>1,4-dibutyl butanedioate</traditional_iupac>
  <cas_registry_number>142-72-3</cas_registry_number>
  <smiles>CCCCOC(=O)CCC(=O)OCCCC</smiles>
  <inchi>InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3</inchi>
  <inchikey>YUXIBTJKHLUKBD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <direct_parent>Fatty acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Fatty acid ester</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>Insect repellents</descriptor>
      <descriptor>dicarboxylic acid</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>2.54</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.08</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.39e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.54</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,4-dibutyl butanedioate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>230.304</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>230.151809188</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCOC(=O)CCC(=O)OCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H22O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YUXIBTJKHLUKBD-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>60.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>26.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>11</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bafa09398&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB13332</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>8830</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>13865454</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
