<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:01 UTC</creation_date>
  <update_date>2019-11-26 03:02:28 UTC</update_date>
  <accession>FDB008320</accession>
  <name>Dibutyl sulfide</name>
  <description>Present in raw cabbage, boiled and cooked beef, and some varieties of mushroom. Flavouring ingredient. Dibutyl sulfide is found in mushrooms, brassicas, and animal foods.</description>
  <synonyms>
    <synonym>1-(Butylsulfanyl)butane</synonym>
    <synonym>1-butylsulfanyl-butane</synonym>
    <synonym>1,1'-Thiobis-butane</synonym>
    <synonym>1,1'-Thiobis(butane)</synonym>
    <synonym>1,1'-Thiobisbutane</synonym>
    <synonym>1,1'-Thiobisbutane, 9CI</synonym>
    <synonym>1,1'-thiodibutane</synonym>
    <synonym>5-Thianonane</synonym>
    <synonym>Butane, 1,1'-thiobis-</synonym>
    <synonym>Butyl monosulfide</synonym>
    <synonym>Butyl sulfide</synonym>
    <synonym>Butylthiobutane</synonym>
    <synonym>Di-n-butyl sulfide</synonym>
    <synonym>Di-n-butylsulfide</synonym>
    <synonym>Dibutyl sulphide</synonym>
    <synonym>Dibutyl thioether</synonym>
    <synonym>FEMA 2215</synonym>
    <synonym>Hydranal(r)-coulomat CG</synonym>
    <synonym>N-butyl sulfide</synonym>
    <synonym>N-butyl-sulfide</synonym>
    <synonym>N-dibutyl sulfide</synonym>
    <synonym>Sulfide, n-butyl-</synonym>
    <synonym>Thianonane-5</synonym>
    <synonym>Thiononane-5</synonym>
  </synonyms>
  <chemical_formula>C8H18S</chemical_formula>
  <average_molecular_weight>146.294</average_molecular_weight>
  <monisotopic_moleculate_weight>146.112921266</monisotopic_moleculate_weight>
  <iupac_name>1-(butylsulfanyl)butane</iupac_name>
  <traditional_iupac>di-n-butyl sulfide</traditional_iupac>
  <cas_registry_number>544-40-1</cas_registry_number>
  <smiles>CCCCSCCCC</smiles>
  <inchi>InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3</inchi>
  <inchikey>HTIRHQRTDBPHNZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.</description>
    <direct_parent>Dialkylthioethers</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organosulfur compounds</super_class>
    <class>Thioethers</class>
    <sub_class>Dialkylthioethers</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Dialkylthioether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Sulfenyl compound</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.86e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp -80°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.66</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1-(butylsulfanyl)butane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>146.294</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>146.112921266</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCSCCCC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C8H18S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>HTIRHQRTDBPHNZ-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>46.74</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>19.74</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>6</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::MsIr</type>
      <spectrum_id>4816</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4817</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>24356</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29420</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100929</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>133114</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>140848</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>47448</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>47449</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>47450</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162969</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162970</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162971</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2283829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2283830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2283831</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3081324</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3081325</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3081326</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB31660</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32362968&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Brassicas</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id>3705</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Cabbage</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Brassica oleracea var. capitata</name_scientific>
      <ncbi_taxonomy_id>3716</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Common mushroom</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Agaricus bisporus</name_scientific>
      <ncbi_taxonomy_id>5341</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Mushrooms</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Oyster mushroom</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Pleurotus ostreatus</name_scientific>
      <ncbi_taxonomy_id>5322</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>geranium</name>
    </flavor>
    <flavor>
      <name>grassy</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>herbal</name>
    </flavor>
    <flavor>
      <name>rose</name>
    </flavor>
    <flavor>
      <name>violet-leaf</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
