<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3999</id>
  <title>T3D3945</title>
  <common-name>2-Isopropylphenol</common-name>
  <description>2-Isopropylphenol is a flavouring ingredient2-isopropylphenol belongs to the family of Cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.</description>
  <cas>88-69-7</cas>
  <pubchem-id>6943</pubchem-id>
  <chemical-formula>C9H12O</chemical-formula>
  <weight>136.19</weight>
  <appearance></appearance>
  <melting-point>15 - 16°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>Insoluble</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-08-12T17:09:46Z</created-at>
  <updated-at type="dateTime">2026-04-17T19:30:46Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>38506</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id>IP0</pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)C1=CC=CC=C1O</moldb-smiles>
  <moldb-formula>C9H12O</moldb-formula>
  <moldb-inchi>InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3</moldb-inchi>
  <moldb-inchikey>CRBJBYGJVIBWIY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">136.191</moldb-average-mass>
  <moldb-mono-mass type="decimal">136.088815006</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>2.88</logp>
  <hmdb-id>HMDB32029</hmdb-id>
  <chembl-id>CHEMBL30018</chembl-id>
  <chemspider-id>6677</chemspider-id>
  <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>CHEM002905</chemdb-id>
  <dsstox-id>DTXSID2044391</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00021381</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>20.23</moldb-polar-surface-area>
  <moldb-refractivity>42.2297</moldb-refractivity>
  <moldb-polarizability>15.633665200034542</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.49918503250631</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.229942225711935</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>2.78</moldb-alogps-logp>
  <moldb-alogps-logs>-1.64</moldb-alogps-logs>
  <moldb-alogps-solubility>3.09e+00 g/l</moldb-alogps-solubility>
</compound>
