<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 03:31:22 UTC</creation_date>
  <update_date>2026-05-14 19:42:18 UTC</update_date>
  <accession/>
  <common_name>dl-alpha-Tocopheryl acetate</common_name>
  <class>SmallMolecule</class>
  <description>dl-alpha-Tocopheryl acetate is an organic compound with the formula C31H52O3 and an average molecular weight of 472.75 g/mol. dl-alpha-Tocopheryl acetate belongs to the quinone and hydroquinone lipids, a subclass of prenol lipids within the organic compounds.

This substance is found in or released from 17 recorded sources across several categories. Within household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, non electric simulated smoking devices, perfumes within detergents and soaps, and soap detergents, among three others. In the domain of electrical and electronic equipment, it is identified in antennas, electrodes, magnets, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices, as well as two additional sources. Furthermore, it is found in food, food processing and cookware, specifically in food preservation and the preparation of vinegar.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C31H52O3</chemical_formula>
  <average_molecular_weight>472.754</average_molecular_weight>
  <monisotopic_moleculate_weight>472.391645534</monisotopic_moleculate_weight>
  <iupac_name>(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate</iupac_name>
  <traditional_iupac>(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-yl acetate</traditional_iupac>
  <cas_registry_number>52225-20-4</cas_registry_number>
  <smiles>[H][C@](C)(CCCC(C)C)CCC[C@]([H])(C)CCC[C@@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1</smiles>
  <inchi>InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m0/s1</inchi>
  <inchikey>ZAKOWWREFLAJOT-BVXAZASISA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Quinone and hydroquinone lipids</sub_class>
    <direct_parent>Vitamin E compounds</direct_parent>
    <alternate_parents>
      <alternative_parent>1-benzopyrans</alternative_parent>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Benzenoids</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Diterpenoids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-benzopyran</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzopyran</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Chromane</substituent>
      <substituent>Diterpenoid</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <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>10.42</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>9.19</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-8.21</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.93e-06 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>10.42</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>472.754</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>472.391645534</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@](C)(CCCC(C)C)CCC[C@]([H])(C)CCC[C@@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C31H52O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ZAKOWWREFLAJOT-BVXAZASISA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>35.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>144.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>59.75</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</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:0x00007f7280018ca0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14477</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>2117</pubchem_compound_id>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
