5936 <common-name>BENZYL HEXANOATE</common-name> <description>BENZYL HEXANOATE is an organic compound with the formula C13H18O2 and an average molecular weight of 206.28 g/mol. BENZYL HEXANOATE belongs to the benzyloxycarbonyls, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized within the superclass of benzenoids. In industrial applications, this compound is utilized as a fragrance, as well as a flavouring and nutrient.</description> <cas>6938-45-0</cas> <pubchem-id>23367</pubchem-id> <chemical-formula>C13H18O2</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">2016-05-19T01:55:23Z</created-at> <updated-at type="dateTime">2026-04-03T10:40:46Z</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>CCCCCC(=O)OCC1=CC=CC=C1</moldb-smiles> <moldb-formula>C13H18O2</moldb-formula> <moldb-inchi>InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3</moldb-inchi> <moldb-inchikey>HRSXWUSONDBHSP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.2808</moldb-average-mass> <moldb-mono-mass type="decimal">206.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>21852</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>CHEM004831</chemdb-id> <dsstox-id>DTXSID60219474</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022697</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>60.45530000000001</moldb-refractivity> <moldb-polarizability>24.167441129581494</moldb-polarizability> <moldb-rotatable-bond-count>7</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>-7.044657991297326</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.11</moldb-alogps-logp> <moldb-alogps-logs>-4.02</moldb-alogps-logs> <moldb-alogps-solubility>1.96e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzyloxycarbonyls</subklass> <paper-count type="integer">111</paper-count> <sync-id>CED0005850</sync-id> <structure-inchikey>HRSXWUSONDBHSP-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000800000000000000010000000000000000000000000000000000002000000000000000000000004000000000000000000000000000000000000000000000000010000000000000020000004000100000000000040000000000020010000000000000000000000000000000000000000000000000000000000000040200000800000000000000000000000000100000000000000001000000000000000000000000000082001000000000008000000000000000000000000000008000000000000000000000000000000000000000000000220000000000000000000000000000040000000012400000000000000000000000000000020</structure-fingerprint> <structure-pattern-fingerprint>2000020e0008000000010020000000000000050000002000400200000440020000008000000000010000800000042000a0000c30010000443000a0000084110000020000000080102000620100000001004000011240000420000009000c2004040000020000000000442000002000801000046004110800000011000200440000044000080800000088080008111c00024440008200040800000080000041000000004000000008400034201002c0000008410840000000000040021000000004040000000180000000000200000000000000400000000000080000000000080000010000000000000002200000100010004000020000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAKAAAAAMECAAoAAAAAwIIACgA AAADAgYAYAAAAAICBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQGgAAAAD AwEGQGgAAAADAwEGQGgAAAADAwELAAEAAQIAAgMAAwQABAUABQYoAgUHIAcI AAgJAAkKaAwKC2gMCwxoDAwNaAwNDmgMDgloDEIBAAAABgkODQwLChcEAAAA AAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:08Z</structure-indexed-at> </compound>