<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:30:25 UTC</creation_date>
  <update_date>2026-05-14 17:20:42 UTC</update_date>
  <accession/>
  <common_name>VALERALDEHYDE</common_name>
  <class>SmallMolecule</class>
  <description>VALERALDEHYDE is an organic compound with the formula C5H10O and an average molecular weight of 86.13 g/mol. VALERALDEHYDE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. Industrially, the substance is utilized as a fragrance, as well as a flavouring and nutrient.

The compound is found in or released from 51 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, adjustable resistors, and auxiliary devices. In household cleaning and consumer products, it is found in bleaching agents, ash trays, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. It is also linked to building and construction materials such as fencing, floors, stairs and ramps. Regarding food, food processing and cookware, its presence is noted in food preservation, food contact materials, the preparation of malt, the preparation of vinegar, and fermentation processes for beer. Additionally, it is found in drinking water and indoor air. Recorded exposure routes include inhalation, oral, and touch.

In the context of plastics, VALERALDEHYDE is used in low-density polyethylene and high-density polyethylene. It is released in polyethylene terephthalate and polypropylene, and it is present in polyamide and polyvinyl chloride. Its status in polyurethane remains inconclusive.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1-Pentanal</synonym>
    <synonym>Pentanal</synonym>
    <synonym>pentanal</synonym>
  </synonyms>
  <chemical_formula>C5H10O</chemical_formula>
  <average_molecular_weight>86.1323</average_molecular_weight>
  <monisotopic_moleculate_weight>86.073164942</monisotopic_moleculate_weight>
  <iupac_name>pentanal</iupac_name>
  <traditional_iupac>pentanal</traditional_iupac>
  <cas_registry_number>110-62-3</cas_registry_number>
  <smiles>CCCCC=O</smiles>
  <inchi>InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3</inchi>
  <inchikey>HGBOYTHUEUWSSQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbonyl compounds</sub_class>
    <direct_parent>Alpha-hydrogen aldehydes</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Short-chain aldehydes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-hydrogen aldehyde</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Short-chain aldehyde</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Fatty aldehydes</descriptor>
      <descriptor>an &lt;i&gt;n&lt;/i&gt;-alkanal</descriptor>
      <descriptor>fatty aldehyde</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>1.21</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.76</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.48e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>17.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>pentanal</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>86.1323</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>86.073164942</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCC=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H10O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HGBOYTHUEUWSSQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>25.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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:0x00007f727cae15f0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB01919</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>8063</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7772</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
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</compound>
