7776 <common-name>METHYL CIS-4-OCTENOATE</common-name> <description>METHYL CIS-4-OCTENOATE is an organic compound with the formula C9H16O2 and an average molecular weight of 156.22 g/mol. METHYL CIS-4-OCTENOATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. Within the broader classification of lipids and lipid-like molecules, this compound serves industrial roles as a nutrient and a flavouring.</description> <cas>21063-71-8</cas> <pubchem-id>5352774</pubchem-id> <chemical-formula>C9H16O2</chemical-formula> <weight>156.22</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">2016-05-19T02:16:29Z</created-at> <updated-at type="dateTime">2026-08-25T13:51:50Z</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>[H]\C(CCC)=C(/[H])CCC(=O)OC</moldb-smiles> <moldb-formula>C9H16O2</moldb-formula> <moldb-inchi>InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-</moldb-inchi> <moldb-inchikey>SSPBQLGVUAXSMH-WAYWQWQTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">156.225</moldb-average-mass> <moldb-mono-mass type="decimal">156.115029755</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.4</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>CHEM006671</chemdb-id> <dsstox-id>DTXSID20885159</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00050470</susdat-id> <iupac>methyl (Z)-oct-4-enoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>46.161300000000004</moldb-refractivity> <moldb-polarizability>18.480271590628593</moldb-polarizability> <moldb-rotatable-bond-count>6</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>-7.027391600328582</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.02</moldb-alogps-logp> <moldb-alogps-logs>-2.54</moldb-alogps-logs> <moldb-alogps-solubility>4.54e-01 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">570184</paper-count> <sync-id>CED0041937</sync-id> <structure-inchikey>SSPBQLGVUAXSMH-WAYWQWQTSA-N</structure-inchikey> <structure-fingerprint>20000000000000000800000000000000000000004000010002000000000000000000002000000000000000000000000004000000000000000000000000000020000000000000000000000000000000020000000000300000000000000000000000020010000000040000000000000000000000000000000008000000000000000000040000000000000000000000080000000000000000000000000000000000000000000000000080000002000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000010000000000000000000000000000000000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>2000000e0008000000000020000000000000040000000000400000000440000000008000000000010000000000042000800004000000004430002000008411000000000000000000200042010000000000400000020000042000000900083000000000020000000000402000002000001000046000110800000010000200440000044000000800000088000000100400024440000000040800000080000041000000000000000008000004000002c00000000008000000000000000000000000000400000000800000000000000000000000004000000000000800000000000c0000000000000004000000000000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAALAAAACgAAAIABBgA4AAAAAwEEBgBgAAAA AgIGAGAAAAACAgYAYAAAAAEDBgA4AAAAAwEEBgBgAAAAAgIGAGAAAAACAgYA KAAAAAMECAAoAAAAAwIIACgAAAADAgYAYAAAAAEDCwABBAMBAgACAwAABAoC AgIBBQQFBAMFBgAGBwAHCCgCBwkgCQoAQgAAAAAXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:02Z</structure-indexed-at> </compound>