<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:16 UTC</creation_date>
  <update_date>2018-05-29 01:33:05 UTC</update_date>
  <accession>FDB017723</accession>
  <name>Triton X 100</name>
  <description>Listed in the EAFUS Food Additive Database (Jan. 2001) but with no reported uses

Triton X-100 (C14H22O(C2H4O)n) is a nonionic surfactant which has a hydrophilic polyethylene oxide group (on average it has 9.5 ethylene oxide units) and a hydrocarbon lipophilic or hydrophobic group. The hydrocarbon group is a 4-(1,1,3,3-tetramethylbutyl)-phenyl group. </description>
  <synonyms>
    <synonym>2-((1,1,3,3-Tetramethylbutyl)phenoxy)ethanol</synonym>
    <synonym>2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol</synonym>
    <synonym>2-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol</synonym>
    <synonym>4-(1,1,3,3-Tetramethylbutyl)phenol, ethoxylated</synonym>
    <synonym>4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)</synonym>
    <synonym>4-tert-Octylphenyl peg ether</synonym>
    <synonym>Antarox A-200</synonym>
    <synonym>Ethanol, octylphenoxy-</synonym>
    <synonym>Ethoxylated p-tert-octylphenol</synonym>
    <synonym>Hydrol SW</synonym>
    <synonym>Octoxynol 5</synonym>
    <synonym>Octylphenoxy-ethanol</synonym>
    <synonym>Octylphenoxypolyethoxyethanol</synonym>
    <synonym>Polyethylene glycol mono(4-octylphenyl) ether</synonym>
    <synonym>Polyethylene glycol mono(4-tert-octylphenyl) ether</synonym>
    <synonym>Polyethylene glycol mono(octylphenyl) ether</synonym>
    <synonym>Polyethylene glycol mono(p-tert-octylphenyl) ether</synonym>
    <synonym>Polyethylene glycol monoether with p-tert-octylphenyl</synonym>
    <synonym>Polyethylene glycol octylphenol ether</synonym>
    <synonym>Polyethylene glycol p-1,1,3,3-tetramethylbutylphenyl ether</synonym>
    <synonym>Polyethylene glycol p-tert-octylphenyl ether</synonym>
    <synonym>Polyethylene glycol tert-octylphenyl ether</synonym>
    <synonym>Polyethyleneglycol 4-(tert-octyl)phenyl ether</synonym>
    <synonym>Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl ether</synonym>
    <synonym>Polyoxyethylene octyl phenyl ether</synonym>
    <synonym>Polyoxysthylene mono(octylphenyl) ether</synonym>
    <synonym>Preceptin</synonym>
    <synonym>Texofor FP 300</synonym>
  </synonyms>
  <chemical_formula>C24H42O2</chemical_formula>
  <average_molecular_weight>362.5891</average_molecular_weight>
  <monisotopic_moleculate_weight>362.318480588</monisotopic_moleculate_weight>
  <iupac_name>10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol</iupac_name>
  <traditional_iupac>10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol</traditional_iupac>
  <cas_registry_number>9002-93-1</cas_registry_number>
  <smiles>CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1</smiles>
  <inchi>InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3</inchi>
  <inchikey>YHBHQYRDAVETGQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.</description>
    <direct_parent>Fatty alcohols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty alcohols</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Phenol ethers</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Ether</substituent>
      <substituent>Fatty alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>7.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.34e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>7.39</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>16.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>362.5891</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>362.318480588</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C24H42O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>YHBHQYRDAVETGQ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>29.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>112.82</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>47.32</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>1</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>11828</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>45791</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>133000</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>140734</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>93360</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>93361</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>93362</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>157107</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>157108</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>157109</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2433340</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2433341</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2433342</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2504786</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2504787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2504788</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB38380</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce31a5c738&gt;</reference>
    <reference>#&lt;Reference:0x000055ce31a5c580&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>alcohol</name>
    </flavor>
    <flavor>
      <name>bland</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
