<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:31:00 UTC</creation_date>
  <update_date>2026-08-23 06:52:30 UTC</update_date>
  <accession/>
  <common_name>2-pyrrolidin-1-ylethanol</common_name>
  <class>SmallMolecule</class>
  <description>2-pyrrolidin-1-ylethanol is an organic compound with the formula C6H13NO and an average molecular weight of 115.18 g/mol. 2-pyrrolidin-1-ylethanol belongs to the n-alkylpyrrolidines, a subclass of pyrrolidines within the organic compounds. This substance is classified as an organoheterocyclic compound.

The compound has been identified in four recorded sources, including drinking water and water supply, as well as indoor air within air, dust and atmospheric transport. Additionally, it is found in building and construction materials such as ladders, and in electrical and electronic equipment, specifically television systems. Recorded exposure routes for this compound include oral ingestion and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H13NO</chemical_formula>
  <average_molecular_weight>115.176</average_molecular_weight>
  <monisotopic_moleculate_weight>115.099714043</monisotopic_moleculate_weight>
  <iupac_name>2-(pyrrolidin-1-yl)ethan-1-ol</iupac_name>
  <traditional_iupac>epolamine</traditional_iupac>
  <cas_registry_number>2955-88-6</cas_registry_number>
  <smiles>OCCN1CCCC1</smiles>
  <inchi>InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2</inchi>
  <inchikey>XBRDBODLCHKXHI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyrrolidines</class>
    <sub_class>N-alkylpyrrolidines</sub_class>
    <direct_parent>N-alkylpyrrolidines</direct_parent>
    <alternate_parents>
      <alternative_parent>1,2-aminoalcohols</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,2-aminoalcohol</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Alkanolamine</substituent>
      <substituent>Amine</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>N-alkylpyrrolidine</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>pyrrolidines</descriptor>
    </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>0.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.19</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.24e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.094</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>15.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(pyrrolidin-1-yl)ethan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>115.176</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>115.099714043</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCN1CCCC1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H13NO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XBRDBODLCHKXHI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>23.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>33.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>13.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</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>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/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72452b75a0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB21124</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>76288</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>68767</chemspider_id>
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</compound>
