26682 <common-name>2,6,6-Trimethylcyclohex-2-en-1-one</common-name> <description>2,6,6-Trimethylcyclohex-2-en-1-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound has the chemical formula C9H14O and an average molecular weight of 138.21 g/mol. It is further classified as an organic oxygen compound and an organooxygen compound.</description> <cas>20013-73-4</cas> <pubchem-id>88332</pubchem-id> <chemical-formula>C9H14O</chemical-formula> <weight>138.21</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">2016-05-25T22:28:50Z</created-at> <updated-at type="dateTime">2026-08-25T12:36:00Z</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>CC1=CCCC(C)(C)C1=O</moldb-smiles> <moldb-formula>C9H14O</moldb-formula> <moldb-inchi>InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3</moldb-inchi> <moldb-inchikey>NAXZOZQQIIMORY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">138.2069</moldb-average-mass> <moldb-mono-mass type="decimal">138.10446507</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>79688</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>CHEM025577</chemdb-id> <dsstox-id>DTXSID10173830</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00021814</susdat-id> <iupac>2,6,6-trimethylcyclohex-2-en-1-one</iupac> <moldb-polar-surface-area>17.07</moldb-polar-surface-area> <moldb-refractivity>42.7733</moldb-refractivity> <moldb-polarizability>16.19212642403228</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.736858179637485</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.57</moldb-alogps-logp> <moldb-alogps-logs>-1.88</moldb-alogps-logs> <moldb-alogps-solubility>1.84e+00 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">7</paper-count> <sync-id>CED0038332</sync-id> <structure-inchikey>NAXZOZQQIIMORY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80000000000000020000000004000000000000000000000000000000000000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000020000004000000000000000000000000048000000000000000000001000200000000000000000000000000020000080000000000000000000080000000000000000000000000000000000000000000000000000000000000000000001000008000000022000000000008004000000000000000000000040000200000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ���������������� ��� ���€���`�������(�������h��������`�������`������� ������`�������`�������(�������(�����������(�������������������� (��� B���������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:09:51Z</structure-indexed-at> </compound>