<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:56:05 UTC</creation_date>
  <update_date>2026-04-17 17:18:18 UTC</update_date>
  <accession/>
  <common_name>Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me</common_name>
  <class>SmallMolecule</class>
  <description>Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me is an organic compound with the chemical formula C5H10O4 and an average molecular weight of 134.13 g/mol. Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me belongs to the beta hydroxy acids and derivatives, a subclass of hydroxy acids and derivatives within the organic compounds.

In industrial applications, this compound serves as a chemical reaction regulator and a dispersing agent. It has been identified in 17 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, coils, discharge lamps, and electric hearing aids, among six other items. It is also present in building and construction materials, specifically in fencing, ceilings, and tents or canopies. Additionally, the compound is found in drinking water and water supply, as well as in household cleaning and consumer products such as tobacco product cases. In the context of food, food processing, and cookware, it is associated with the processing of meats. The recorded route of exposure for this substance is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2,2-bis(hydroxymethyl)propionic acid</synonym>
    <synonym>3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid</synonym>
  </synonyms>
  <chemical_formula>C5H10O4</chemical_formula>
  <average_molecular_weight>134.131</average_molecular_weight>
  <monisotopic_moleculate_weight>134.057908802</monisotopic_moleculate_weight>
  <iupac_name>3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid</iupac_name>
  <traditional_iupac>3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid</traditional_iupac>
  <cas_registry_number>4767-03-7</cas_registry_number>
  <smiles>CC(CO)(CO)C(O)=O</smiles>
  <inchi>InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)</inchi>
  <inchikey>PTBDIHRZYDMNKB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Hydroxy acids and derivatives</class>
    <sub_class>Beta hydroxy acids and derivatives</sub_class>
    <direct_parent>Beta hydroxy acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Beta-hydroxy acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</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>Primary 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/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.56e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>134.131</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>134.057908802</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(CO)(CO)C(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H10O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PTBDIHRZYDMNKB-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>77.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>29.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>12.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726b33cf90&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>78501</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>70865</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
