7111 <common-name>HEXYL TRANS-2-HEXENOATE</common-name> <description>HEXYL TRANS-2-HEXENOATE is an organic compound with the formula C12H22O2 and an average molecular weight of 198.31 g/mol. HEXYL TRANS-2-HEXENOATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is classified within the superclass of lipids and lipid-like molecules. In industrial contexts, it is utilized as a nutrient and a flavouring agent.</description> <cas>33855-57-1</cas> <pubchem-id>61921</pubchem-id> <chemical-formula>C12H22O2</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">2016-05-19T02:09:00Z</created-at> <updated-at type="dateTime">2026-04-05T01:42:50Z</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>CCCCCCOC(=O)C=CCCC</moldb-smiles> <moldb-formula>C12H22O2</moldb-formula> <moldb-inchi>InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3</moldb-inchi> <moldb-inchikey>NGQTTWDHJIMWOI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">198.306</moldb-average-mass> <moldb-mono-mass type="decimal">198.161979948</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>CHEM006006</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00054131</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>60.01160000000001</moldb-refractivity> <moldb-polarizability>24.525992011846558</moldb-polarizability> <moldb-rotatable-bond-count>9</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>-6.791523541785068</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>4.75</moldb-alogps-logp> <moldb-alogps-logs>-4.20</moldb-alogps-logs> <moldb-alogps-solubility>1.24e-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>CED0036702</sync-id> <structure-inchikey>NGQTTWDHJIMWOI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40001000000000000800000000000000010000000000000000000000000000000000002000000000000000000000080004000000000000000000000000000020000000000000000010000000000000020000000000300000000000000000000000020010000000000000000000000000000000000000000008000000000000000000040004000000000000000010000000000000000000000000040000000000000000000000000080000000000000000000008000000000000000000000000000000000008000000000000000000000000000000000003000000000000000000000000000000000000000000010400000000000000000000800000000000</structure-fingerprint> <structure-pattern-fingerprint>20e0000000000010020000000000000050000000000400200000450000000008000000000010000000000042000800004100004004430002000008411000000000000008010200042010000000000400000020000042000000900083000000000020000000000402000002000001000046000110800000010000200440000044000080800000088080000100400024440000000040800000080000041000000000000000008000004200002c00000000108000000000000000200000000040400000000800000000002000000000000004000000000000800000000000c0000000000000004000000200000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADQAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICCAAoAAAAAwIGACgA AAADBAgAKAAAAAMCBgBoAAAAAwMBBgBoAAAAAwMBBgBgAAAAAgIGAGAAAAAC AgYAYAAAAAEDCwABAAECAAIDAAMEAAQFAAUGAAYHIAcIKAIHCSAJCigCCgsA CwwADA0AQgAAAAAXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:43Z</structure-indexed-at> </compound>