<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:47 UTC</creation_date>
  <update_date>2025-11-18 22:26:53 UTC</update_date>
  <accession>FDB000971</accession>
  <name>Propylene glycol stearate</name>
  <description>It is used as an emulsifier in food processing especies for margarineand is also as a defoamer and stabiliser.</description>
  <synonyms>
    <synonym>1, 2-Propylene glycol monostearate</synonym>
    <synonym>1,2-Propanediol monooctadecanoate</synonym>
    <synonym>1,2-Propanediol monostearate</synonym>
    <synonym>1,2-Propylene glycol monostearate</synonym>
    <synonym>2-Hydroxypropyl stearate</synonym>
    <synonym>Atlas G 924</synonym>
    <synonym>Cerasynt pa</synonym>
    <synonym>Cerasynt PN</synonym>
    <synonym>Crill 26</synonym>
    <synonym>Dragil-p</synonym>
    <synonym>Emcol PS-50 RHP</synonym>
    <synonym>Emerest 2381</synonym>
    <synonym>FEMA 2942</synonym>
    <synonym>Glyceryl hydroxystearate</synonym>
    <synonym>Monosteol</synonym>
    <synonym>Monosteol TG</synonym>
    <synonym>NOCA</synonym>
    <synonym>Noca (van)</synonym>
    <synonym>Nonex 32</synonym>
    <synonym>Octadecanoic acid, 2-hydroxypropyl ester</synonym>
    <synonym>Octadecanoic acid, monoester with 1,2-propanediol</synonym>
    <synonym>Pegosperse PS</synonym>
    <synonym>Propylene glycol 1-monostearate</synonym>
    <synonym>Propylene glycol monooctadecanoate</synonym>
    <synonym>Propylene glycol monostearate</synonym>
    <synonym>Propylene glycol octadecanoate</synonym>
    <synonym>Propylene glycol stearate</synonym>
    <synonym>Propylene glycol stearic acid ester</synonym>
    <synonym>Propylene glycol, monostearate</synonym>
    <synonym>Propyleneglycol stearate</synonym>
    <synonym>Prostearin</synonym>
    <synonym>Stearic acid, monoester with 1,2-propanediol</synonym>
    <synonym>Stearic acid, monoester with propane-1,2-diol</synonym>
    <synonym>Tegin p</synonym>
  </synonyms>
  <chemical_formula>C21H42O3</chemical_formula>
  <average_molecular_weight>342.5564</average_molecular_weight>
  <monisotopic_moleculate_weight>342.31339521</monisotopic_moleculate_weight>
  <iupac_name>2-hydroxypropyl octadecanoate</iupac_name>
  <traditional_iupac>propylene glycol monostearate</traditional_iupac>
  <cas_registry_number>1323-39-3</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(C)O</smiles>
  <inchi>InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3</inchi>
  <inchikey>FKOKUHFZNIUSLW-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_parent>Secondary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <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>
      <substituent>Secondary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>8.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.24e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 50°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>7.02</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>14.83</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-hydroxypropyl octadecanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>342.5564</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>342.31339521</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCCCCCCCCCCCCCCC(=O)OCC(C)O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C21H42O3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>FKOKUHFZNIUSLW-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>46.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>101.77</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>45.73</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>19</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>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>17060</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>41530</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>146448</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>303757</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>303758</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>303759</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>346768</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>346769</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>346770</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2370959</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2370960</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2370961</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2568589</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2568590</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2568591</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB29764</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:0x000055ce31ef6370&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
