7793 <common-name>2-METHYL-4-PENTENOIC ACID</common-name> <description nil="true"/> <cas>1575-74-2</cas> <pubchem-id>549519</pubchem-id> <chemical-formula>C6H10O2</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">2016-05-19T02:16:40Z</created-at> <updated-at type="dateTime">2026-04-04T22:28:39Z</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(CC=C)C(O)=O</moldb-smiles> <moldb-formula>C6H10O2</moldb-formula> <moldb-inchi>InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)</moldb-inchi> <moldb-inchikey>HVRZYSHVZOELOH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">114.1424</moldb-average-mass> <moldb-mono-mass type="decimal">114.068079564</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM006688</chemdb-id> <dsstox-id>DTXSID00883698</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00048600</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>37.3</moldb-polar-surface-area> <moldb-refractivity>31.0912</moldb-refractivity> <moldb-polarizability>11.971786163853135</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>4.936947920798141</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>1.23</moldb-alogps-logp> <moldb-alogps-logs>-0.61</moldb-alogps-logs> <moldb-alogps-solubility>2.79e+01 g/l</moldb-alogps-solubility> </compound>