<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:07 UTC</creation_date>
  <update_date>2025-11-19 00:44:15 UTC</update_date>
  <accession>FDB014159</accession>
  <name>Isopropyl hexadecanoate</name>
  <description>It is used as a food additive </description>
  <synonyms>
    <synonym>1-Methylethyl ester1-methylethyl hexandecanoate</synonym>
    <synonym>1-Methylethyl hexadecanoate</synonym>
    <synonym>1-Methylethyl hexadecanoic acid</synonym>
    <synonym>2-propyl hexadecanoate</synonym>
    <synonym>Crodamol ipp</synonym>
    <synonym>Deltyl</synonym>
    <synonym>Deltyl prime</synonym>
    <synonym>Emcol-ip</synonym>
    <synonym>Emerest 2316</synonym>
    <synonym>Estol 103</synonym>
    <synonym>Hexadecanoic acid isopropyl ester</synonym>
    <synonym>Hexadecanoic acid, 1-methylethyl ester</synonym>
    <synonym>Hexadecanoic acid, isopropyl ester</synonym>
    <synonym>Hexadecanoic acidisopropyl n-hexadecanoate</synonym>
    <synonym>Isopal</synonym>
    <synonym>Isopalm</synonym>
    <synonym>Isopropyl  hexadecanoate</synonym>
    <synonym>Isopropyl  hexadecanoic acid</synonym>
    <synonym>Isopropyl ester of hexadecanoic acid</synonym>
    <synonym>Isopropyl hexadecanoate</synonym>
    <synonym>Isopropyl n-hexadecanoate</synonym>
    <synonym>Isopropyl N-hexadecanoic acid</synonym>
    <synonym>Isopropyl palmitate</synonym>
    <synonym>Isopropyl palmitate (NF)</synonym>
    <synonym>Ja-fa ipp</synonym>
    <synonym>Ja-fa ippkessco</synonym>
    <synonym>Kessco ipp</synonym>
    <synonym>Kessco isopropyl palmitate</synonym>
    <synonym>Lexol ipp</synonym>
    <synonym>Liponate ipp</synonym>
    <synonym>Nikkol ipp</synonym>
    <synonym>Palmitate isopropyl ester</synonym>
    <synonym>Palmitic acid esters</synonym>
    <synonym>Palmitic acid isopropyl ester</synonym>
    <synonym>Palmitic acid, isopropyl ester</synonym>
    <synonym>Plymouth ipp</synonym>
    <synonym>Propal</synonym>
    <synonym>Sinnoester pit</synonym>
    <synonym>Starfol ipp</synonym>
    <synonym>Stepan D-70</synonym>
    <synonym>Tegester isopalm</synonym>
    <synonym>Tegosoft p</synonym>
    <synonym>Unimate ipp</synonym>
    <synonym>Wickenol 111</synonym>
  </synonyms>
  <chemical_formula>C19H38O2</chemical_formula>
  <average_molecular_weight>298.5038</average_molecular_weight>
  <monisotopic_moleculate_weight>298.28718046</monisotopic_moleculate_weight>
  <iupac_name>propan-2-yl hexadecanoate</iupac_name>
  <traditional_iupac>isopropyl palmitate</traditional_iupac>
  <cas_registry_number>142-91-6</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCC(=O)OC(C)C</smiles>
  <inchi>InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3</inchi>
  <inchikey>XUGNVMKQXJXZCD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.</description>
    <direct_parent>Fatty acid esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Wax monoesters</external_descriptor>
      <external_descriptor>fatty acid ester</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>8.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.47e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 13-14°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>7.18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>propan-2-yl hexadecanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>298.5038</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>298.28718046</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCCCCCCCCCCCCC(=O)OC(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C19H38O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>XUGNVMKQXJXZCD-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>91.02</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>40.35</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</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::NmrOneD</type>
      <spectrum_id>4456</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4577</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>3394</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27481</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101738</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>136296</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>144030</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>48384</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>48385</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>48386</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>145335</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>145336</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>145337</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2829787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2829788</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2829789</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2852662</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2852663</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2852664</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB35474</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>31731</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce331e7718&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>bland</name>
    </flavor>
    <flavor>
      <name>fat</name>
    </flavor>
    <flavor>
      <name>oily</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
