<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:24:30 UTC</creation_date>
  <update_date>2026-08-25 10:57:37 UTC</update_date>
  <accession/>
  <common_name>P-PROPYLPHENOL</common_name>
  <class>SmallMolecule</class>
  <description>P-PROPYLPHENOL belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C9H12O and an average molecular weight of 136.19 g/mol.

Industrially, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. P-PROPYLPHENOL is associated with 25 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, cores yokes or armatures, and electric switches, among seven other items. In the realm of food, food processing, and cookware, it is linked to food contact materials, the processing of fish, and fermentation processes for beer, wine, sparkling wine, and the preparation of vinegar, along with one additional source.

The compound is also identified in household cleaning and consumer products, including soap detergents, bleaching agents, tobacco product cases, cigar cigarettes, and perfumes within detergents and soaps. Additionally, it is found in building and construction materials such as fencing, tents, or canopies. Recorded exposure routes for P-PROPYLPHENOL include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>4-Propylphenol</synonym>
    <synonym>4-propylphenol</synonym>
  </synonyms>
  <chemical_formula>C9H12O</chemical_formula>
  <average_molecular_weight>136.191</average_molecular_weight>
  <monisotopic_moleculate_weight>136.088815006</monisotopic_moleculate_weight>
  <iupac_name>4-propylphenol</iupac_name>
  <traditional_iupac>4-propylphenol</traditional_iupac>
  <cas_registry_number>645-56-7</cas_registry_number>
  <smiles>CCCC1=CC=C(O)C=C1</smiles>
  <inchi>InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3</inchi>
  <inchikey>KLSLBUSXWBJMEC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylpropanes</sub_class>
    <direct_parent>Phenylpropanes</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylpropane</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>alkylbenzene</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>3.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.63e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>10.31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-propylphenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>136.191</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>136.088815006</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCC1=CC=C(O)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H12O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KLSLBUSXWBJMEC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>42.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.96</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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:0x00007f7226397318&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>12580</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>12060</chemspider_id>
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  <biocyc_id/>
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</compound>
