<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:21:48 UTC</creation_date>
  <update_date>2026-05-14 17:30:37 UTC</update_date>
  <accession/>
  <common_name>PHENETHYL ALCOHOL</common_name>
  <class>SmallMolecule</class>
  <description>PHENETHYL ALCOHOL belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C8H10O and an average molecular weight of 122.16 g/mol. In industrial applications, it serves several roles and uses, including its function as a fragrance, deodorizer, preservative, solvent, and antioxidant, as well as its use as a flavouring and nutrient.

The compound is identified in 35 recorded sources. Within the category of food, food processing and cookware, it is found in food contact materials, food preservation, the preparation of vinegar, the preparation of malt, and fermentation processes for beer. In household cleaning and consumer products, it is present in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. It is also released from drinking water and water supply sources, as well as electrical and electronic equipment, such as antennas, amplifiers, discharge lamps, coils, and conductors or conductive bodies characterised by the conductive materials.

Recorded exposure routes for PHENETHYL ALCOHOL include oral, inhalation, and touch. Regarding its biological activity, there is one recorded protein target: parathion hydrolase (opd).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-phenylethan-1-ol</synonym>
    <synonym>2-Phenylethan-1-ol</synonym>
    <synonym>2-phenylethanol</synonym>
    <synonym>2-Phenylethanol</synonym>
  </synonyms>
  <chemical_formula>C8H10O</chemical_formula>
  <average_molecular_weight>122.1644</average_molecular_weight>
  <monisotopic_moleculate_weight>122.073164942</monisotopic_moleculate_weight>
  <iupac_name>2-phenylethan-1-ol</iupac_name>
  <traditional_iupac>phenylethanol</traditional_iupac>
  <cas_registry_number>60-12-8</cas_registry_number>
  <smiles>OCCC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2</inchi>
  <inchikey>WRMNZCZEMHIOCP-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class/>
    <direct_parent>Benzene and substituted derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>benzenes</descriptor>
      <descriptor>primary alcohol</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>1.49</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.51</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.03</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.13e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.49</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>15.88</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-phenylethan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>122.1644</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>122.073164942</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H10O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WRMNZCZEMHIOCP-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>37.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>13.87</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:0x00007f7224701050&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB02192</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>6054</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>5830</chemspider_id>
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</compound>
