<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:44:27 UTC</creation_date>
  <update_date>2026-08-19 22:42:59 UTC</update_date>
  <accession/>
  <common_name>C.I. Solvent Yellow 33</common_name>
  <class>SmallMolecule</class>
  <description>C.I. Solvent Yellow 33 is an organic compound with the chemical formula C18H11NO2 and an average molecular weight of 273.29 g/mol. C.I. Solvent Yellow 33 belongs to the indanones, a subclass of indanes within the organic compounds. This substance is further classified within the superclass of benzenoids.

In industrial applications, C.I. Solvent Yellow 33 serves as both a dye and a fragrance. It is found in or released from 29 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with antennas, coils, conductors or conductive bodies characterised by the conductive materials, discharge lamps, and electric switches, among 10 other items. Its presence in household cleaning and consumer products includes soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and other smoking requisites. In the building and construction sector, the compound is linked to fencing, floors, and sunshades awnings or outside screens. Additionally, it is found in food, food processing and cookware, specifically in the processing of meats, food preservation, and the preparation of wine or sparkling wine.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>D&amp;C Yellow 11</synonym>
  </synonyms>
  <chemical_formula>C18H11NO2</chemical_formula>
  <average_molecular_weight>273.291</average_molecular_weight>
  <monisotopic_moleculate_weight>273.078978598</monisotopic_moleculate_weight>
  <iupac_name>2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione</iupac_name>
  <traditional_iupac>quinoline yellow</traditional_iupac>
  <cas_registry_number>8003-22-3</cas_registry_number>
  <smiles>O=C1C(C(=O)C2=CC=CC=C12)C1=NC2=CC=CC=C2C=C1</smiles>
  <inchi>InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H</inchi>
  <inchikey>IZMJMCDDWKSTTK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Indanes</class>
    <sub_class>Indanones</sub_class>
    <direct_parent>Indanediones</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl alkyl ketones</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Beta-diketones</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Pyridines and derivatives</alternative_parent>
      <alternative_parent>Quinolines and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3-dicarbonyl compound</substituent>
      <substituent>1,3-diketone</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Aryl alkyl ketone</substituent>
      <substituent>Aryl ketone</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Indanedione</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Pyridine</substituent>
      <substituent>Quinoline</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>aromatic ketone</descriptor>
      <descriptor>beta-diketone</descriptor>
      <descriptor>quinolines</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>3.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.93</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.23e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.91</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>4.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>273.291</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>273.078978598</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O=C1C(C(=O)C2=CC=CC=C12)C1=NC2=CC=CC=C2C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C18H11NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IZMJMCDDWKSTTK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>47.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>78.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>28.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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/>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6731</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6475</chemspider_id>
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</compound>
