6725 <common-name>1-ETHYLHEXYL TIGLATE</common-name> <description>1-ETHYLHEXYL TIGLATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C13H24O2 and an average molecular weight of 212.33 g/mol. It is classified as a lipid and lipid-like molecule. In industrial applications, it is utilized as a flavouring agent and a nutrient.</description> <cas>94133-92-3</cas> <pubchem-id>6008212</pubchem-id> <chemical-formula>C13H24O2</chemical-formula> <weight>212.33</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">2016-05-19T02:04:31Z</created-at> <updated-at type="dateTime">2026-08-19T02:53:33Z</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>[H]\C(C)=C(\C)C(=O)OC(CC)CCCCC</moldb-smiles> <moldb-formula>C13H24O2</moldb-formula> <moldb-inchi>InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6+</moldb-inchi> <moldb-inchikey>LMBAQNNBRWRROG-IZZDOVSWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">212.333</moldb-average-mass> <moldb-mono-mass type="decimal">212.177630013</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.6</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>CHEM005620</chemdb-id> <dsstox-id>DTXSID30916382</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00063037</susdat-id> <iupac>octan-3-yl (E)-2-methylbut-2-enoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>64.10950000000001</moldb-refractivity> <moldb-polarizability>26.20985053581278</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-6.850053834846069</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>5.25</moldb-alogps-logp> <moldb-alogps-logs>-4.09</moldb-alogps-logs> <moldb-alogps-solubility>1.73e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0047136</sync-id> <structure-inchikey>LMBAQNNBRWRROG-IZZDOVSWSA-N</structure-inchikey> <structure-fingerprint>40000000000000000400800000000004000000000000000000010000000000000000000002000000000010000000000000000000000000000000000000000000000000000000000000010000000000000020000000000300000000801000000000000020010000000008000000000000000000000000000000008000000000400000000040200000000000000000000000000000000000000000000000000000100000000000000020000000000000000000000008000000000000000000000000800001000000000040000000000000000000040000000000000000000000000000000000000000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADgAAAIABBgA4AAAAAwEEBgBgAAAA AQMGACgAAAADBAYAYAAAAAEDBgAoAAAAAwQIACgAAAADAggAKAAAAAMCBgBg AAAAAwEGAGAAAAACAgYAYAAAAAEDBgBgAAAAAgIGAGAAAAACAgYAYAAAAAIC BgBgAAAAAgIGAGAAAAABAwsAAQQDAAIqAgMCAQQCAwQDAgQgBAUoAgQGIAYH AAcIAAgJAAcKAAoLAAsMAAwNAA0OAEIAAAAAFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:30Z</structure-indexed-at> </compound>