7980 <common-name>NERYL ISOBUTYRATE</common-name> <description>NERYL ISOBUTYRATE (C14H24O2) is an organic compound with an average molecular weight of 224.34 g/mol. NERYL ISOBUTYRATE belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. In industrial applications, it is utilized as a fragrance as well as a flavouring and nutrient.</description> <cas>2345-24-6</cas> <pubchem-id>5365991</pubchem-id> <chemical-formula>C14H24O2</chemical-formula> <weight>224.34</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">2016-05-19T02:18:47Z</created-at> <updated-at type="dateTime">2026-08-19T07:40:27Z</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>CC(C)C(=O)OC\C=C(\C)CCC=C(C)C</moldb-smiles> <moldb-formula>C14H24O2</moldb-formula> <moldb-inchi>InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-</moldb-inchi> <moldb-inchikey>OGJYXQFXLSCKTP-LCYFTJDESA-N</moldb-inchikey> <moldb-average-mass type="decimal">224.3392</moldb-average-mass> <moldb-mono-mass type="decimal">224.177630012</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.5</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>CHEM006875</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00124026</susdat-id> <iupac>[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>69.535</moldb-refractivity> <moldb-polarizability>27.318452487125445</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>-7.076150074502411</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>5.08</moldb-alogps-logp> <moldb-alogps-logs>-3.51</moldb-alogps-logs> <moldb-alogps-solubility>6.86e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty alcohol esters</subklass> <paper-count type="integer">4</paper-count> <sync-id>CED0016793</sync-id> <structure-inchikey>OGJYXQFXLSCKTP-LCYFTJDESA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800004000000000010000000008000000000000000000000001000000000000000000400000040004000000000000000000100000000000000000000000012000000000000000020000000000300000000000000000000000000010000800000000000000000000000000000000000000000000000400000000040000000000000000000000000000000000000000000000000400000000000000000000004000000000000000000000000000000000000000000000000000028020200000000000000000000000000000000200000000000000000000000000000000000000000000000000400000000100000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAQAAAADwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgAoAAAAAwQIACgAAAADAggAKAAAAAMCBgBgAAAAAgIGAGgA AAADAwEGACgAAAADBAYAYAAAAAEDBgBgAAAAAgIGAGAAAAACAgYAaAAAAAMD AQYAKAAAAAMEBgBgAAAAAQMGAGAAAAABAwsAAQABAgABAwADBCgCAwUgBQYA BgcEAwcICgICAgYKCAkEAwgKAAoLAAsMAAwNCAINDgANDwBCAAAAABcEAAAA AAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:06Z</structure-indexed-at> </compound>