<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:41 UTC</creation_date>
  <update_date>2025-11-19 02:26:47 UTC</update_date>
  <accession>FDB019931</accession>
  <name>8,8-Dimethoxy-2,6-dimethyl-2-octanol</name>
  <description>Flavouring ingredient</description>
  <synonyms>
    <synonym>1,1-Dimethoxy-3,7-dimethyl-7-octanol</synonym>
    <synonym>2-Octanol, 8,8-dimethoxy-2,6-dimethyl-</synonym>
    <synonym>7-Hydroxy-3,7-dimethyloctanal dimethyl acetal</synonym>
    <synonym>7-Hydroxy-3,7-dimethyloctanal, dimethyl acetal</synonym>
    <synonym>8,8-Dimethoxy-2,6-dimethyl-2-octanol</synonym>
    <synonym>8,8-Dimethoxy-2,6-dimethyloctan-2-ol</synonym>
    <synonym>Citronellal hydrate dimethylacetal</synonym>
    <synonym>FEMA 2585</synonym>
    <synonym>Hydroxycitronella dimethyl acetal</synonym>
    <synonym>Hydroxycitronellal dimethyl acetal</synonym>
    <synonym>Hydroxycitronellal dma</synonym>
    <synonym>Hydroxydihydrocitronellal dimethyl acetal</synonym>
    <synonym>Laurine dimethyl acetal</synonym>
    <synonym>Octanal, 7-hydroxy-3,7-dimethyl-, dimethyl acetal</synonym>
  </synonyms>
  <chemical_formula>C12H26O3</chemical_formula>
  <average_molecular_weight>218.333</average_molecular_weight>
  <monisotopic_moleculate_weight>218.188194698</monisotopic_moleculate_weight>
  <iupac_name>8,8-dimethoxy-2,6-dimethyloctan-2-ol</iupac_name>
  <traditional_iupac>8,8-dimethoxy-2,6-dimethyloctan-2-ol</traditional_iupac>
  <cas_registry_number>141-92-4</cas_registry_number>
  <smiles>COC(CC(C)CCCC(C)(C)O)OC</smiles>
  <inchi>InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3</inchi>
  <inchikey>QCJVKUULZGKQDG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).</description>
    <direct_parent>Tertiary alcohols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Alcohols and polyols</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Acetals</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acetal</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Tertiary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.55</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.88</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.86e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.38</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>18.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-1.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>8,8-dimethoxy-2,6-dimethyloctan-2-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>218.333</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>218.188194698</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>COC(CC(C)CCCC(C)(C)O)OC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H26O3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>QCJVKUULZGKQDG-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>38.69</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>62.11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>26.32</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>3</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>19232</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29083</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>46711</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>102077</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>151566</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>308731</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>308732</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>308733</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>352993</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>352994</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>352995</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2454550</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2454551</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2454552</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2483979</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2483980</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2483981</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB40219</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:0x000055ce32fcd7c0&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>lily</name>
    </flavor>
    <flavor>
      <name>rose acetate</name>
    </flavor>
    <flavor>
      <name>waxy</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
