<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:06:51 UTC</creation_date>
  <update_date>2025-11-18 23:00:07 UTC</update_date>
  <accession>FDB005816</accession>
  <name>1,3-Dimethylbenzene</name>
  <description>1,3-Dimthyl-benzene or m-Xylene, also known as m-dimethylbenzene, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. m-Xylene (meta-xylene) is a neutral, aromatic hydrocarbon that is insoluble in water. There are three types of xylene isomers, ortho, meta and para xylene. All xylene isomers are colorless liquids and highly flammable. m-Xylene is a plastic tasting compound. It is naturally found in a number of fruits and nuts including apricots, kiwi fruit, safflower, black walnuts and parsley. Xylenes are not acutely toxic, for example the LD50 (rat, oral) is 4300 mg/kg. Petroleum or gasoline contains about 1 weight percent xylenes. The major use of meta-xylene is in the production of isophthalic acid, which is used as a copolymerizing monomer to alter the properties of polyethylene terephthalate.</description>
  <synonyms>
    <synonym>1,3-dimethylbenzene (m-xylene)</synonym>
    <synonym>1,3-Dimethylbenzene, benzylated</synonym>
    <synonym>1,3-Dimethylbenzol</synonym>
    <synonym>1,3-Xylene</synonym>
    <synonym>2, 4-Xylene</synonym>
    <synonym>2,4-Xylene</synonym>
    <synonym>3-xylene</synonym>
    <synonym>Benzene, 1, 3-dimethyl-</synonym>
    <synonym>Benzene, 1,3-dimethyl-</synonym>
    <synonym>Benzene, 1,3-dimethyl-, benzylated</synonym>
    <synonym>Benzene, m-dimethyl-</synonym>
    <synonym>BENZENE,1,3-DIMETHYL</synonym>
    <synonym>Benzylated m-xylene</synonym>
    <synonym>Dilan</synonym>
    <synonym>HYDRANAL-Water Standard 0.10</synonym>
    <synonym>HYDRANAL(R)-Water Standard 0.10</synonym>
    <synonym>M-dimethylbenzene</synonym>
    <synonym>M-methyltoluene</synonym>
    <synonym>M-xylene</synonym>
    <synonym>M-xylene [un1307] [flammable Liquid]</synonym>
    <synonym>M-xylene, benzylated</synonym>
    <synonym>M-xylenes</synonym>
    <synonym>M-xylol</synonym>
    <synonym>Meta-xylene</synonym>
    <synonym>Santosol 150</synonym>
    <synonym>Xylene, m-</synonym>
    <synonym>Xylene, mixed isomers</synonym>
  </synonyms>
  <chemical_formula>C8H10</chemical_formula>
  <average_molecular_weight>106.165</average_molecular_weight>
  <monisotopic_moleculate_weight>106.07825032</monisotopic_moleculate_weight>
  <iupac_name>1,3-xylene</iupac_name>
  <traditional_iupac>M-xylene</traditional_iupac>
  <cas_registry_number>108-38-3</cas_registry_number>
  <smiles>CC1=CC(C)=CC=C1</smiles>
  <inchi>InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3</inchi>
  <inchikey>IVSZLXZYQVIEFR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.</description>
    <direct_parent>m-Xylenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Xylenes</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aromatic hydrocarbon</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>M-xylene</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>an aromatic compound</external_descriptor>
      <external_descriptor>xylene</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.72</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.03e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>-47.8 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,3-xylene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>106.165</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>106.07825032</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC1=CC(C)=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C8H10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>IVSZLXZYQVIEFR-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>36.14</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>13.09</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>815</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2120</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2813</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>5113</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>5114</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>3030</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>26792</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27057</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29990</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102343</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102344</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102345</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>153445</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>79557</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>79558</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>79559</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>140190</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>140191</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>140192</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2813828</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2813829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2813830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2891943</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2891944</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2891945</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB0059810</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Black walnut</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Juglans nigra</name_scientific>
      <ncbi_taxonomy_id>16719</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Cauliflower</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Brassica oleracea var. botrytis</name_scientific>
      <ncbi_taxonomy_id>3715</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Evergreen blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus laciniatus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Parsley</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Petroselinum crispum</name_scientific>
      <ncbi_taxonomy_id>4043</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Safflower</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Carthamus tinctorius</name_scientific>
      <ncbi_taxonomy_id>4222</ncbi_taxonomy_id>
      <average_value>0.012</average_value>
      <max_value>0.012</max_value>
      <min_value>0.012</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Sweet cherry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Prunus avium</name_scientific>
      <ncbi_taxonomy_id>42229</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>plastic</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
