<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:13:01 UTC</creation_date>
  <update_date>2026-08-23 17:44:05 UTC</update_date>
  <accession/>
  <common_name>2-Propenoic acid, 2-methyl-, 3-chloro-2-hydroxypropyl ester</common_name>
  <class>SmallMolecule</class>
  <description>2-Propenoic acid, 2-methyl-, 3-chloro-2-hydroxypropyl ester (C7H11ClO3) is an organic compound with an average molecular weight of 178.61 g/mol. 2-Propenoic acid, 2-methyl-, 3-chloro-2-hydroxypropyl ester belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified as being found in or released from one recorded source: electrical and electronic equipment, specifically antennas.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C7H11ClO3</chemical_formula>
  <average_molecular_weight>178.61</average_molecular_weight>
  <monisotopic_moleculate_weight>178.0396719</monisotopic_moleculate_weight>
  <iupac_name>3-chloro-2-hydroxypropyl 2-methylprop-2-enoate</iupac_name>
  <traditional_iupac>3-chloro-2-hydroxypropyl 2-methylprop-2-enoate</traditional_iupac>
  <cas_registry_number>13159-52-9</cas_registry_number>
  <smiles>CC(=C)C(=O)OCC(O)CCl</smiles>
  <inchi>InChI=1S/C7H11ClO3/c1-5(2)7(10)11-4-6(9)3-8/h6,9H,1,3-4H2,2H3</inchi>
  <inchikey>DDKMFQGAZVMXQV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Carboxylic acid derivatives</sub_class>
    <direct_parent>Enoate esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Chlorohydrins</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Chlorohydrin</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Halohydrin</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Secondary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.04</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.66</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.95e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>13.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-chloro-2-hydroxypropyl 2-methylprop-2-enoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>178.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>178.0396719</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(=C)C(=O)OCC(O)CCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H11ClO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H11ClO3/c1-5(2)7(10)11-4-6(9)3-8/h6,9H,1,3-4H2,2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DDKMFQGAZVMXQV-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>41.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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>
  </predicted_properties>
  <route_of_exposure/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd0058030&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>114470</pubchem_compound_id>
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</compound>
