<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:19 UTC</creation_date>
  <update_date>2018-05-28 23:20:34 UTC</update_date>
  <accession>FDB008929</accession>
  <name>Aluminum palmitate</name>
  <description>It is used as a food additive .</description>
  <synonyms>
    <synonym>Aluminium tripalmitate</synonym>
    <synonym>Aluminum hexadecanoate</synonym>
    <synonym>Aluminum stearate palmitate</synonym>
    <synonym>Hexadecanoic acid, aluminum salt</synonym>
    <synonym>Palmitic acid, aluminum salt</synonym>
  </synonyms>
  <chemical_formula>C48H99AlO6</chemical_formula>
  <average_molecular_weight>799.2776</average_molecular_weight>
  <monisotopic_moleculate_weight>798.725704341</monisotopic_moleculate_weight>
  <iupac_name>aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)</iupac_name>
  <traditional_iupac>aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)</traditional_iupac>
  <cas_registry_number>555-35-1</cas_registry_number>
  <smiles>[Al+3].CCCCCCCCCCCCCCCC(O)[O-].CCCCCCCCCCCCCCCC(O)[O-].CCCCCCCCCCCCCCCC(O)[O-]</smiles>
  <inchi>InChI=1S/3C16H33O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*16-17H,2-15H2,1H3;/q3*-1;+3</inchi>
  <inchikey>FCYMQJQTZVZQPA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.</description>
    <direct_parent>Long-chain fatty alcohols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty alcohols</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Alkoxides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic aluminium salts</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic zwitterions</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkoxide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Long chain fatty alcohol</substituent>
      <substituent>Organic aluminium salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic zwitterion</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>10.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.93e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>5.55</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>12.56</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>aluminium(3+) ion tris(1-hydroxyhexadecan-1-olate)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>799.2776</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>798.725704341</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Al+3].CCCCCCCCCCCCCCCC(O)[O-].CCCCCCCCCCCCCCCC(O)[O-].CCCCCCCCCCCCCCCC(O)[O-]</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C48H99AlO6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/3C16H33O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*16-17H,2-15H2,1H3;/q3*-1;+3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>FCYMQJQTZVZQPA-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>43.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>89.04</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>34.71</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>42</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</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>
  </spectra>
  <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>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
