84723 <common-name>3-Methylbut-2-enyl heptanoate</common-name> <description>3-Methylbut-2-enyl heptanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C12H22O2 and an average molecular weight of 198.31 g/mol.</description> <cas>5205-10-7</cas> <pubchem-id>78880</pubchem-id> <chemical-formula>C12H22O2</chemical-formula> <weight>198.3</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">2026-04-04T20:06:56Z</created-at> <updated-at type="dateTime">2026-08-18T20:43:31Z</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>CCCCCCC(=O)OCC=C(C)C</moldb-smiles> <moldb-formula>C12H22O2</moldb-formula> <moldb-inchi>InChI=1/C12H22O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h9H,4-8,10H2,1-3H3</moldb-inchi> <moldb-inchikey>KRSMRYMDTIADOD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">198.306</moldb-average-mass> <moldb-mono-mass type="decimal">198.1619799</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.1</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>CHEM080616</chemdb-id> <dsstox-id>DTXSID0063737</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00044708</susdat-id> <iupac>3-methylbut-2-enyl heptanoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">13</paper-count> <sync-id>CED0033502</sync-id> <structure-inchikey>KRSMRYMDTIADOD-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800010000000000010000000000000000000000000000000000002000000000000000000000000000000000000000000000104000000000000000000000000010000000000000020000004000300000000000000000000000020010000800000000000000000000000000000000000000000000000400000000040000000000000000000010000000000000000000000000000401000000000000000000000000000002001000000000008000000000000000000000000000008000200000000000000000000000000000000000000000000000000000000000000000000000000000000010400000000100000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADQAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgAoAAAAAwQIACgA AAADAggAKAAAAAMCBgBgAAAAAgIGAGgAAAADAwEGACgAAAADBAYAYAAAAAED BgBgAAAAAQMLAAEAAQIAAgMAAwQABAUABQYABgcoAgYIIAgJAAkKAAoLCAIL DAALDQBCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:29:48Z</structure-indexed-at> </compound>