<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">17426</id>
  <title nil="true"/>
  <common-name>1-O-Hexyl-2,3,5-trimethylhydroquinone</common-name>
  <description nil="true"/>
  <cas>148081-72-5</cas>
  <pubchem-id>119193</pubchem-id>
  <chemical-formula>C15H24O2</chemical-formula>
  <weight>236.35</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2016-05-22T03:27:28Z</created-at>
  <updated-at type="dateTime">2026-08-19T12:41:50Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB12162</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCOC1=CC(C)=C(O)C(C)=C1C</moldb-smiles>
  <moldb-formula>C15H24O2</moldb-formula>
  <moldb-inchi>InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3</moldb-inchi>
  <moldb-inchikey>ATMNQRRJNBCQJO-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">236.355</moldb-average-mass>
  <moldb-mono-mass type="decimal">236.177630013</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.27</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM016321</chemdb-id>
  <dsstox-id>DTXSID1020697</dsstox-id>
  <toxcast-id>20697</toxcast-id>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00068601</susdat-id>
  <iupac>4-(hexyloxy)-2,3,6-trimethylphenol</iupac>
  <moldb-polar-surface-area>29.46</moldb-polar-surface-area>
  <moldb-refractivity>72.7013</moldb-refractivity>
  <moldb-polarizability>29.373719805892296</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.754615823467843</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-4.823289025604564</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>4.60</moldb-alogps-logp>
  <moldb-alogps-logs>-3.72</moldb-alogps-logs>
  <moldb-alogps-solubility>4.45e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Phenols</klass>
  <subklass>4-alkoxyphenols</subklass>
  <paper-count type="integer">50</paper-count>
  <sync-id>CED0023355</sync-id>
  <structure-inchikey>ATMNQRRJNBCQJO-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>400000000000000008000000000000000000000000000002000000000000800000000020000000004000000000000000000000a0000000000000000000000000000010000000000010000000000000000000000000100000000000010000000000020010000000000000000100000000000000000000000000000000000000000000040000000000000000000010000000000000000000000000040000000000000000000000000000000080100000000000008080000000000000002000000000000000000002000000000000000000000000000002000000000000000000000000000000000000040000000010000000004000020000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������`�������`�������(������@(������@h�������@(�������`������@(�������h�������@(�������`������@(�������`�������������������������� ��h��	h�	
�	�h��� �h����h������h�B��������	�����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:06:13Z</structure-indexed-at>
</compound>
