<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:11:49 UTC</creation_date>
  <update_date>2026-08-22 18:59:22 UTC</update_date>
  <accession/>
  <common_name>LANOLIN</common_name>
  <class>SmallMolecule</class>
  <description>LANOLIN is an organic compound with the chemical formula C4H8O3 and an average molecular weight of 104.11 g/mol. LANOLIN belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds.

In industrial applications, this compound is utilized as a fragrance as well as a flavouring and nutrient. It is found in or released from 30 recorded sources across several sectors. Within the category of electrical and electronic equipment, it is associated with antennas, coils, adjustable resistors, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials, among 14 other items. In household cleaning and consumer products, it appears in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites, among three other sources. Additionally, it is used in the food, food processing and cookware sector for food preservation and the preparation of wine or sparkling wine. Within the building and construction sector, the compound is found in tents or canopies.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Acetylated lanolin</synonym>
    <synonym>Lanolin, acetate</synonym>
  </synonyms>
  <chemical_formula>C4H8O3</chemical_formula>
  <average_molecular_weight>104.105</average_molecular_weight>
  <monisotopic_moleculate_weight>104.047344118</monisotopic_moleculate_weight>
  <iupac_name>2-hydroxyethyl acetate</iupac_name>
  <traditional_iupac>1,2-ethanediol, monoacetate</traditional_iupac>
  <cas_registry_number>8020-84-6</cas_registry_number>
  <smiles>CC(=O)OCCO</smiles>
  <inchi>InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3</inchi>
  <inchikey>HXDLWJWIAHWIKI-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>Carboxylic acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</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>Carbonyl group</substituent>
      <substituent>Carboxylic 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>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>
    <pathway>
      <name>Lanolin Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144570</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.78</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.24e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>15.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-hydroxyethyl acetate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>104.105</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>104.047344118</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(=O)OCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H8O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HXDLWJWIAHWIKI-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>23.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3b5f798&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11112</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>10960</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>13839189</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>
