<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:21:56 UTC</creation_date>
  <update_date>2020-04-22 15:45:39 UTC</update_date>
  <accession>BMDB0011626</accession>
  <secondary_accessions>
    <accession>BMDB11626</accession>
  </secondary_accessions>
  <name>Dodecanol</name>
  <description/>
  <synonyms>
    <synonym>1-Dodecanol</synonym>
    <synonym>1-Hydroxydodecane</synonym>
    <synonym>Dodecyl alcohol</synonym>
    <synonym>Dodecylalcohol</synonym>
    <synonym>Lauroyl alcohol</synonym>
    <synonym>Lauryl alcohol</synonym>
    <synonym>N-Dodecan-1-ol</synonym>
    <synonym>N-Lauryl alcohol</synonym>
    <synonym>Undecyl carbinol</synonym>
    <synonym>1-Dodecanol (acd/name 4.0)</synonym>
    <synonym>1-Dodecyl alcohol</synonym>
    <synonym>Alcohol C-12</synonym>
    <synonym>Alfol 12</synonym>
    <synonym>CO-1214S1-Dodecanol</synonym>
    <synonym>Dodecan-1-ol</synonym>
    <synonym>Dodecanol-1</synonym>
    <synonym>Duodecyl alcohol</synonym>
    <synonym>Dytol J-68</synonym>
    <synonym>Epal 12</synonym>
    <synonym>Exxal 12</synonym>
    <synonym>Fatty alcohol</synonym>
    <synonym>Hydroxydodecane</synonym>
    <synonym>Karukoru 20</synonym>
    <synonym>Lauric alcohol</synonym>
    <synonym>Laurinic alcohol</synonym>
    <synonym>Lauryl 24</synonym>
    <synonym>Lipocol L</synonym>
    <synonym>Lorol</synonym>
    <synonym>Lorol 11</synonym>
    <synonym>Lorol 5</synonym>
    <synonym>Lorol 7</synonym>
    <synonym>Lorol C12</synonym>
    <synonym>Lorol C12-C14</synonym>
    <synonym>Lorol C8-C10 special</synonym>
    <synonym>Lorol special</synonym>
    <synonym>N-Dodecanol</synonym>
    <synonym>N-Dodecyl alcohol</synonym>
    <synonym>Philcohol 1200</synonym>
    <synonym>Pisol</synonym>
    <synonym>Sipol L12</synonym>
    <synonym>Siponol 25</synonym>
    <synonym>Siponol L5</synonym>
    <synonym>Alcohol, lauryl</synonym>
    <synonym>Alcohol, N-dodecyl</synonym>
    <synonym>N Dodecyl alcohol</synonym>
    <synonym>1 Dodecanol</synonym>
    <synonym>Alcohol, dodecyl</synonym>
    <synonym>Dodecanol</synonym>
  </synonyms>
  <chemical_formula>C12H26O</chemical_formula>
  <average_molecular_weight>186.3342</average_molecular_weight>
  <monisotopic_moleculate_weight>186.198365454</monisotopic_moleculate_weight>
  <iupac_name>dodecan-1-ol</iupac_name>
  <traditional_iupac>1-dodecanol</traditional_iupac>
  <cas_registry_number>112-53-8</cas_registry_number>
  <smiles>CCCCCCCCCCCCO</smiles>
  <inchi>InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3</inchi>
  <inchikey>LQZZUXJYWNFBMV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty alcohols</sub_class>
    <direct_parent>Fatty alcohols</direct_parent>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Fatty alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <external_descriptors>
      <external_descriptor>Fatty alcohols</external_descriptor>
      <external_descriptor>Fatty alcohols</external_descriptor>
      <external_descriptor>a fatty alcohol</external_descriptor>
      <external_descriptor>a long-chain alcohol</external_descriptor>
      <external_descriptor>a primary alcohol</external_descriptor>
      <external_descriptor>dodecanols</external_descriptor>
      <external_descriptor>fatty alcohol</external_descriptor>
      <external_descriptor>primary alcohol</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>24 °C</value>
      <source/>
    </property>
    <property>
      <kind>water_solubility</kind>
      <value>Insoluble</value>
      <source/>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.13</value>
      <source>HANSCH,C ET AL. (1995)</source>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.36</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.86</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>16.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>dodecan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>186.3342</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>186.198365454</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H26O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LQZZUXJYWNFBMV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>58.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>25.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>10</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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>
    <property>
      <kind>number_of_rings</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4560</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>20399</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>20400</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>20401</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>21950</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>21951</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>21952</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2387135</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2387136</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2387137</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2579415</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2579416</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2579417</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>3361</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28482</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>32363</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>39727</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>99962</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>99963</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>169391</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2547</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2548</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2549</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB030246</foodb_id>
  <chemspider_id>7901</chemspider_id>
  <pubchem_compound_id>8193</pubchem_compound_id>
  <kegg_id>C02277</kegg_id>
  <drugbank_id>DB06894</drugbank_id>
  <pdbe_id/>
  <chebi_id>28878</chebi_id>
  <phenol_explorer_compound_id/>
  <knapsack_id>C00030152</knapsack_id>
  <meta_cyc_id>CPD-7867</meta_cyc_id>
  <bigg_id/>
  <wikipedia_id>Dodecanol</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
