6415 <common-name>8,9-DEHYDROTHEASPIRONE</common-name> <description>8,9-DEHYDROTHEASPIRONE is an organic compound with the formula C13H18O2 and an average molecular weight of 206.28 g/mol. 8,9-DEHYDROTHEASPIRONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It is classified as an organic oxygen compound. In industrial applications, this compound is used as a flavouring and nutrient.</description> <cas>85248-56-2</cas> <pubchem-id>44147198</pubchem-id> <chemical-formula>C13H18O2</chemical-formula> <weight>206.28</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">2016-05-19T02:00:25Z</created-at> <updated-at type="dateTime">2026-08-28T01:52:08Z</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=CCC2(O1)C(C)=CC(=O)CC2(C)C</moldb-smiles> <moldb-formula>C13H18O2</moldb-formula> <moldb-inchi>InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3</moldb-inchi> <moldb-inchikey>PYBOFDINXIGETR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.2808</moldb-average-mass> <moldb-mono-mass type="decimal">206.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2</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>CHEM005310</chemdb-id> <dsstox-id>DTXSID50868591</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00060865</susdat-id> <iupac>2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-2,9-dien-8-one</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>62.10190000000001</moldb-refractivity> <moldb-polarizability>23.14571070563406</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>19.58436767872221</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.7646039148818335</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.76</moldb-alogps-logp> <moldb-alogps-logs>-2.69</moldb-alogps-logs> <moldb-alogps-solubility>4.19e-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>CED0033580</sync-id> <structure-inchikey>PYBOFDINXIGETR-UHFFFAOYSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:02:19Z</structure-indexed-at> </compound>