7115 <common-name>HEXYL ISOVALERATE</common-name> <description>Hexyl isovalerate is an organic compound with the formula C11H22O2 and an average molecular weight of 186.29 g/mol. HEXYL ISOVALERATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. In industrial applications, this substance is utilized as a fragrance, as well as a flavouring and nutrient. It has been recorded as being found in or released from sources related to food, food processing, and cookware, specifically during the preparation of wine or sparkling wine.</description> <cas>10032-13-0</cas> <pubchem-id>61455</pubchem-id> <chemical-formula>C11H22O2</chemical-formula> <weight>186.29</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">2016-05-19T02:09:03Z</created-at> <updated-at type="dateTime">2026-08-18T13:42:35Z</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)CC(C)C</moldb-smiles> <moldb-formula>C11H22O2</moldb-formula> <moldb-inchi>InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3</moldb-inchi> <moldb-inchikey>RSDDTPVXLMVLQE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">186.2912</moldb-average-mass> <moldb-mono-mass type="decimal">186.161979948</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>55377</chemspider-id> <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>CHEM006010</chemdb-id> <dsstox-id>DTXSID4064921</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00012612</susdat-id> <iupac>hexyl 3-methylbutanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>54.26490000000001</moldb-refractivity> <moldb-polarizability>23.289804594456236</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>-7.035576093846788</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>4.17</moldb-alogps-logp> <moldb-alogps-logs>-3.58</moldb-alogps-logs> <moldb-alogps-solubility>4.89e-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">6</paper-count> <sync-id>CED0009740</sync-id> <structure-inchikey>RSDDTPVXLMVLQE-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40040000080000000000800000001000000010000000000000000000000000000000001002000000000000000000000000000000000000000000000000000000000000000000000000010000000000000020000000000100000000000000000000000020010000000000000000000000000000000000000000000000000000000020000040000000000000000000010000000000000000000000000040000000002000000000000000000000002000000000000008000000000000000000000000000000000000000000000000000000000000000000010002000000000000000000000000000100000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>2000020e000800000000002000000000000105000000200040000000044000000000800000000001000000000004200084000410000000443000a0000084110000000000000080102000420100000000004000000200000420000009000c2000000000020000000000402000002000801000046004110800000010000200440000044000000800000088080000100400024440000000040800000080000041000000004000000008000024201002c0000000010800000000000000020000000004040000000080000000000200000000000000400000000000080000000000080000000000000000000000200000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICCAAoAAAAAwIGACgA AAADBAgAKAAAAAMCBgBgAAAAAgIGAGAAAAADAQYAYAAAAAEDBgBgAAAAAQML AAEAAQIAAgMAAwQABAUABQYABgcgBwgoAgcJAAkKAAoLAAoMAEIAAAAAFwQA AAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:43Z</structure-indexed-at> </compound>