6659 <common-name>ETHYL 2-ACETYLHEXANOATE</common-name> <description>Ethyl 2-acetyhexanoate is an organic compound with the formula C10H18O3 and an average molecular weight of 186.25 g/mol. ETHYL 2-ACETYLHEXANOATE belongs to the beta-keto acids and derivatives, a subclass of keto acids and derivatives within the organic compounds. This substance is classified under the superclass of organic acids and derivatives. In industrial applications, it serves as a nutrient and a flavouring agent.</description> <cas>1540-29-0</cas> <pubchem-id>95466</pubchem-id> <chemical-formula>C10H18O3</chemical-formula> <weight>186.25</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">2016-05-19T02:03:38Z</created-at> <updated-at type="dateTime">2026-08-18T02:37:24Z</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>CCCCC(C(C)=O)C(=O)OCC</moldb-smiles> <moldb-formula>C10H18O3</moldb-formula> <moldb-inchi>InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3</moldb-inchi> <moldb-inchikey>ZTOQBHVLCJERBS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">186.251</moldb-average-mass> <moldb-mono-mass type="decimal">186.12559444</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</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>CHEM005554</chemdb-id> <dsstox-id>DTXSID20862687</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00047597</susdat-id> <iupac>ethyl 2-acetylhexanoate</iupac> <moldb-polar-surface-area>43.370000000000005</moldb-polar-surface-area> <moldb-refractivity>50.43410000000001</moldb-refractivity> <moldb-polarizability>21.080908460093823</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>11.475853156734365</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.006491859765574</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.05</moldb-alogps-logp> <moldb-alogps-logs>-2.11</moldb-alogps-logs> <moldb-alogps-solubility>1.45e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Keto acids and derivatives</klass> <subklass>Beta-keto acids and derivatives</subklass> <paper-count type="integer">125017</paper-count> <sync-id>CED0050066</sync-id> <structure-inchikey>ZTOQBHVLCJERBS-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000900000000000000010000000000000000000000000000000000002000000000000000000000000001000000000000000000000000000000000000000000000010000000000000020000000000100000000001000000000000020010000000000000000000000000000000000000000000000000000400000000040000000000000000000000000000000000000000000020000000000000000000000800000000000000000000000000000000000000200000000000200010000000000000000000000000000000000000000002000000000000000000000002000000000000000000000010400020000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAADAQYAKAAAAAMEBgBgAAAAAQMIACgA AAADAgYAKAAAAAMECAAoAAAAAwIIACgAAAADAgYAYAAAAAICBgBgAAAAAQML AAEAAQIAAgMAAwQABAUABQYABQcIAgQIAAgJKAIICiAKCwALDABCAAAAABcE AAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:27Z</structure-indexed-at> </compound>