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<compound>
  <id type="integer">44887</id>
  <title nil="true"/>
  <common-name>(1-Hydroxy-iso-propyl)acetophenone</common-name>
  <description>(1-Hydroxy-iso-propyl)acetophenone is an organic oxygen compound with the formula C11H14O2 and an average molecular weight of 178.23 g/mol. (1-Hydroxy-iso-propyl)acetophenone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded route of exposure for this compound is oral.</description>
  <cas>1634-36-2</cas>
  <pubchem-id>11480784</pubchem-id>
  <chemical-formula>C11H14O2</chemical-formula>
  <weight nil="true"/>
  <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">2016-06-03T11:15:54Z</created-at>
  <updated-at type="dateTime">2026-03-27T01:59:52Z</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 nil="true"/>
  <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>CC(C)C1=CC(C(C)=O)=C(O)C=C1</moldb-smiles>
  <moldb-formula>C11H14O2</moldb-formula>
  <moldb-inchi>InChI=1S/C11H14O2/c1-7(2)9-4-5-11(13)10(6-9)8(3)12/h4-7,13H,1-3H3</moldb-inchi>
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  <moldb-average-mass type="decimal">178.231</moldb-average-mass>
  <moldb-mono-mass type="decimal">178.099379691</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>9655604</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>CHEM043782</chemdb-id>
  <dsstox-id>DTXSID40467198</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin>
  <stoff-ident-id>SI00003673</stoff-ident-id>
  <susdat-id>NS00008050</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>52.63250000000001</moldb-refractivity>
  <moldb-polarizability>19.886252233714245</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>9.423095152526132</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.159335399585964</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>2.91</moldb-alogps-logp>
  <moldb-alogps-logs>-2.66</moldb-alogps-logs>
  <moldb-alogps-solubility>3.93e-01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic oxygen compounds</superklass>
  <klass>Organooxygen compounds</klass>
  <subklass>Carbonyl compounds</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0112706</sync-id>
  <structure-inchikey>SGDUYSKZFFCUOU-UHFFFAOYSA-N</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T04:12:22Z</structure-indexed-at>
</compound>
