<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:20:53 UTC</creation_date>
  <update_date>2026-05-14 19:05:26 UTC</update_date>
  <accession/>
  <common_name>D-PANTOTHENYL ALCOHOL</common_name>
  <class>SmallMolecule</class>
  <description>D-PANTOTHENYL ALCOHOL belongs to the fatty amides, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C9H19NO4 and an average molecular weight of 205.25 g/mol. It is categorized within the superclass of lipids and lipid-like molecules.

Industrially, D-PANTOTHENYL ALCOHOL is utilized as an anti-static agent, a softener and conditioner, and as a nutrient and flavouring agent. It is found in or released from 27 recorded sources across various sectors. Within household cleaning and consumer products, it appears in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices, among four others. In the realm of electrical and electronic equipment, it is associated with amplifiers, electrodes, hybrid capacitors, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices, among three others. It is also present in household items such as watch chains and in drinking water and water supply.

In the context of food, food processing, and cookware, the compound is linked to food contact materials, food preservation, the processing of meats, and the preparation of vinegar, wine, or sparkling wine. Its use in healthcare, pharmaceuticals, and veterinary products includes vitamins, ophthalmologicals, and cicatrizants. Recorded exposure routes for D-PANTOTHENYL ALCOHOL include oral, topical, touch, inhalation, intravenous, and intramuscular administration.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide</synonym>
    <synonym>Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-</synonym>
    <synonym>Dexpanthenol</synonym>
    <synonym>dexpanthenol</synonym>
  </synonyms>
  <chemical_formula>C9H19NO4</chemical_formula>
  <average_molecular_weight>205.2515</average_molecular_weight>
  <monisotopic_moleculate_weight>205.131408101</monisotopic_moleculate_weight>
  <iupac_name>2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide</iupac_name>
  <traditional_iupac>panthenol</traditional_iupac>
  <cas_registry_number>81-13-0</cas_registry_number>
  <smiles>CC(C)(CO)C(O)C(=O)NCCCO</smiles>
  <inchi>InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)</inchi>
  <inchikey>SNPLKNRPJHDVJA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty amides</sub_class>
    <direct_parent>N-acyl amines</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkanolamines</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monosaccharides</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Secondary carboxylic acid amides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkanolamine</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monosaccharide</substituent>
      <substituent>N-acyl-amine</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Secondary carboxylic acid amide</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Pantothenate and CoA Biosynthesis</name>
      <smpdb_id>SMP0000027</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-1.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.21e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-1.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>12.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>205.2515</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>205.131408101</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(CO)C(O)C(=O)NCCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H19NO4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>SNPLKNRPJHDVJA-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>89.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>51.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>21.87</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>4</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:0x00007f3bb01a9da0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB09357</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>4678</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4516</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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  </targets>
</compound>
