<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:29:29 UTC</creation_date>
  <update_date>2026-05-14 19:54:23 UTC</update_date>
  <accession/>
  <common_name>TRIACETIN (GLYCEROL TRIACETATE)</common_name>
  <class>SmallMolecule</class>
  <description>TRIACETIN (GLYCEROL TRIACETATE) belongs to the triradylcglycerols, a subclass of glycerolipids within the organic compounds. This compound has the formula C9H14O6 and an average molecular weight of 218.20 g/mol.

In industrial applications, it serves a wide variety of roles, acting as a solvent, biocide, film former, plasticizer, deodorizer, humectant, fragrance, and pharmaceutical. Additionally, it is utilized as a flavouring and nutrient, a surface modifier, and as processing aids not otherwise specified.

The compound is found in or released from 38 recorded sources. Within electrical and electronic equipment, it is associated with antennas, amplifiers, adjustable resistors, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 11 other items. It is present in household cleaning and consumer products, including bleaching agents, ash trays, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices, as well as 7 other products. In the context of food, food processing and cookware, it is linked to food contact materials, food preservation, the preparation of vinegar, the preparation of wine or sparkling wine, and fermentation processes for beer, among 2 others. Other recorded sources include drinking water and water supply, indoor air via air, dust and atmospheric transport, and tents or canopies within building and construction. Recorded exposure routes for the compound include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,3-bis(acetyloxy)propan-2-yl acetate</synonym>
    <synonym>Acetin, tri-</synonym>
    <synonym>triacetin</synonym>
    <synonym>Triacetin</synonym>
  </synonyms>
  <chemical_formula>C9H14O6</chemical_formula>
  <average_molecular_weight>218.2039</average_molecular_weight>
  <monisotopic_moleculate_weight>218.07903818</monisotopic_moleculate_weight>
  <iupac_name>1,3-bis(acetyloxy)propan-2-yl acetate</iupac_name>
  <traditional_iupac>triacetin</traditional_iupac>
  <cas_registry_number>102-76-1</cas_registry_number>
  <smiles>CC(=O)OCC(COC(C)=O)OC(C)=O</smiles>
  <inchi>InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3</inchi>
  <inchikey>URAYPUMNDPQOKB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Glycerolipids</class>
    <sub_class>Triradylcglycerols</sub_class>
    <direct_parent>Triacylglycerols</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Tricarboxylic acids and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Triacyl-sn-glycerol</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Triacylglycerols</descriptor>
      <descriptor>triglyceride</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>-0.52</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.40</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.29</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>-0.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,3-bis(acetyloxy)propan-2-yl acetate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>218.2039</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>218.07903818</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(=O)OCC(COC(C)=O)OC(C)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H14O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>URAYPUMNDPQOKB-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>78.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>47.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>20.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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:0x00007f722445fc98&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB16005</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>5541</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>13835706</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
