<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:29:30 UTC</creation_date>
  <update_date>2026-04-16 21:05:33 UTC</update_date>
  <accession/>
  <common_name>TRIDECANAL</common_name>
  <class>SmallMolecule</class>
  <description>TRIDECANAL belongs to the fatty aldehydes, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C13H26O and an average molecular weight of 198.34 g/mol. Industrially, the compound is utilized as a fragrance, as well as a flavouring and nutrient.

The substance is identified in 12 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, discharge lamps, electric switches, and emergency protective devices, among one other source. In the context of household cleaning and consumer products, it is present in bleaching agents, cigar cigarettes, and tobacco smoke filters. It is also associated with food, food processing and cookware, specifically in food contact materials and the preparation of wort. Additionally, it is found in indoor air, dust, and atmospheric transport. Regarding plastics, TRIDECANAL is present in polystyrene and is released in polyethylene terephthalate. Recorded exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C13H26O</chemical_formula>
  <average_molecular_weight>198.3449</average_molecular_weight>
  <monisotopic_moleculate_weight>198.198365454</monisotopic_moleculate_weight>
  <iupac_name>tridecanal</iupac_name>
  <traditional_iupac>tridecanal</traditional_iupac>
  <cas_registry_number>10486-19-8</cas_registry_number>
  <smiles>CCCCCCCCCCCCC=O</smiles>
  <inchi>InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3</inchi>
  <inchikey>BGEHHAVMRVXCGR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty aldehydes</sub_class>
    <direct_parent>Fatty aldehydes</direct_parent>
    <alternate_parents>
      <alternative_parent>Alpha-hydrogen aldehydes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-hydrogen aldehyde</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Fatty aldehyde</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Fatty aldehydes</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.88</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.71</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.84e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>17.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>tridecanal</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>198.3449</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>198.198365454</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCC=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C13H26O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BGEHHAVMRVXCGR-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>62.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>27.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>11</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/>
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  <min_risk_level/>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>25311</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>23643</chemspider_id>
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</compound>
