18357 <common-name>3,3-Dimethyl-2-oxobutyric acid</common-name> <description nil="true"/> <cas>815-17-8</cas> <pubchem-id>13150</pubchem-id> <chemical-formula>C6H10O3</chemical-formula> <weight>130.14</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">2016-05-22T04:06:00Z</created-at> <updated-at type="dateTime">2026-08-23T04:33:54Z</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)(C)C(=O)C(O)=O</moldb-smiles> <moldb-formula>C6H10O3</moldb-formula> <moldb-inchi>InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)</moldb-inchi> <moldb-inchikey>IAWVHZJZHDSEOC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">130.143</moldb-average-mass> <moldb-mono-mass type="decimal">130.062994182</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>12598</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>CHEM017252</chemdb-id> <dsstox-id>DTXSID9027314</dsstox-id> <toxcast-id>27314</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00038131</susdat-id> <iupac>3,3-dimethyl-2-oxobutanoic acid</iupac> <moldb-polar-surface-area>54.37</moldb-polar-surface-area> <moldb-refractivity>31.692100000000003</moldb-refractivity> <moldb-polarizability>12.896657857245652</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.509674749890253</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-9.786326174630622</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>0.92</moldb-alogps-logp> <moldb-alogps-logs>-1.36</moldb-alogps-logs> <moldb-alogps-solubility>5.74e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Keto acids and derivatives</klass> <subklass>Short-chain keto acids and derivatives</subklass> <paper-count type="integer">2</paper-count> <sync-id>CED0018357</sync-id> </compound>