<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:00 UTC</creation_date>
  <update_date>2019-11-26 03:02:22 UTC</update_date>
  <accession>FDB008274</accession>
  <name>Propylene glycol</name>
  <description>Propylene glycol is an anticaking agent, antioxidant, dough strengthener, emulsifier, flavouring agent, formulation aid, humectant, solvent, preservative, stabiliser, hog/poultry scald agent, and surface active agent. It is found in foods such as roasted sesame seeds, oats, truffle and other mushrooms.</description>
  <synonyms>
    <synonym>(RS)-1,2-propanediol</synonym>
    <synonym>1,2-(RS)-propanediol</synonym>
    <synonym>1,2-Dihydroxypropane</synonym>
    <synonym>1,2-Propanediol</synonym>
    <synonym>1,2-Propylene glycol</synonym>
    <synonym>1,2-Propylenglykol</synonym>
    <synonym>2-Hydroxypropanol</synonym>
    <synonym>2,3-Propanediol</synonym>
    <synonym>3-Deoxyglycerol</synonym>
    <synonym>a-Propylene glycol</synonym>
    <synonym>a-Propyleneglycol</synonym>
    <synonym>Aliphatic alcohol</synonym>
    <synonym>alpha-Propylene glycol</synonym>
    <synonym>alpha-Propyleneglycol</synonym>
    <synonym>CH3CH(OH)CH2OH</synonym>
    <synonym>Chilisa fe</synonym>
    <synonym>DL-1,2-Propanediol</synonym>
    <synonym>DL-Propylene glycol</synonym>
    <synonym>Dowfrost</synonym>
    <synonym>E1520</synonym>
    <synonym>FEMA 2940</synonym>
    <synonym>HOCH2CH(OH)CH3</synonym>
    <synonym>HOCH2CH(OH)Me</synonym>
    <synonym>Ilexan P</synonym>
    <synonym>Inhibited 1,2-propylene glycol</synonym>
    <synonym>Isopropylene glycol</synonym>
    <synonym>MeCH(OH)CH2OH</synonym>
    <synonym>Methyl glycol</synonym>
    <synonym>Methylethyl glycol</synonym>
    <synonym>Methylethylene glycol</synonym>
    <synonym>Monopropylene glycol</synonym>
    <synonym>PPD</synonym>
    <synonym>Prolugen</synonym>
    <synonym>Propane-1,2-diol</synonym>
    <synonym>Propanediol</synonym>
    <synonym>Propylene glycol</synonym>
    <synonym>Propylene glycol usp</synonym>
    <synonym>Propylenglycol</synonym>
    <synonym>Sentry propylene glycol</synonym>
    <synonym>Sirlene</synonym>
    <synonym>Solar winter ban</synonym>
    <synonym>Solargard P</synonym>
    <synonym>Trimethyl glycol</synonym>
    <synonym>Ucar 35</synonym>
    <synonym>α-propyleneglycol</synonym>
  </synonyms>
  <chemical_formula>C3H8O2</chemical_formula>
  <average_molecular_weight>76.0944</average_molecular_weight>
  <monisotopic_moleculate_weight>76.0524295</monisotopic_moleculate_weight>
  <iupac_name>propane-1,2-diol</iupac_name>
  <traditional_iupac>1,2-propanediol</traditional_iupac>
  <cas_registry_number>57-55-6</cas_registry_number>
  <smiles>CC(O)CO</smiles>
  <inchi>InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3</inchi>
  <inchikey>DNIAPMSPPWPWGF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.</description>
    <direct_parent>1,2-diols</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>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,2-diol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>DL-12-Propanediol</external_descriptor>
      <external_descriptor>glycol</external_descriptor>
      <external_descriptor>propane-1,2-diols</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>1.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.52e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>-60 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>14.47</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>propane-1,2-diol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>76.0944</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>76.0524295</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(O)CO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C3H8O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>DNIAPMSPPWPWGF-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>40.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>18.97</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>8.01</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>2</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>
    <pathway>
      <name>Pyruvate Metabolism</name>
      <smpdb_id>SMP00060</smpdb_id>
      <kegg_map_id>map00620</kegg_map_id>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>42</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrTwoD</type>
      <spectrum_id>1717</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>892</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>2705</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27159</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29431</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>30673</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>31362</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>38167</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>1777</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2489</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3184</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>5033</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>5034</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1780</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1781</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1782</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>5546</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>5547</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>178701</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>178702</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>178703</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>181020</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>181021</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>181022</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB01881</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:0x000055ce32de2d70&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de2b18&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de2898&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de2690&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de2488&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de2258&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de2078&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de1df8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de1a38&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de17e0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de1420&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de1150&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de0f48&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de0d18&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de0b10&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de0890&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de05c0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de02f0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce32de0048&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Beer</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.354</average_value>
      <max_value>0.652</max_value>
      <min_value>0.0</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Breakfast cereal</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Cereals and cereal products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Common mushroom</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Agaricus bisporus</name_scientific>
      <ncbi_taxonomy_id>5341</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Mushrooms</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Oyster mushroom</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Pleurotus ostreatus</name_scientific>
      <ncbi_taxonomy_id>5322</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>alcoholic</name>
    </flavor>
    <flavor>
      <name>odorless</name>
    </flavor>
    <flavor>
      <name>very slight</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
