62598 <common-name>Beta-Irone</common-name> <description>Beta-Irone belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. It has the chemical formula $\text{C}_{14}\text{H}_{22}\text{O}$ and an average molecular weight of 206.33 g/mol. This compound is further classified under the superclass of lipids and lipid-like molecules.</description> <cas>79-70-9;72074-84-1</cas> <pubchem-id>5375215</pubchem-id> <chemical-formula>C14H22O1</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">2026-03-31T22:36:13Z</created-at> <updated-at type="dateTime">2026-05-20T16:57:46Z</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>CC1CCC(C)=C(C=CC(C)=O)C1(C)C</moldb-smiles> <moldb-formula>C14H22O1</moldb-formula> <moldb-inchi>InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+</moldb-inchi> <moldb-inchikey>BGKCUGPVLVNPSG-CMDGGOBGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.329</moldb-average-mass> <moldb-mono-mass type="decimal">206.167065</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4524754</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>CHEM058491</chemdb-id> <dsstox-id>DTXSID70861640</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00012909</susdat-id> <iupac>(3E)-4-(2,5,6,6-Tetramethylcyclohex-1-en-1-yl)but-3-en-2-one</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Prenol lipids</klass> <subklass>Sesquiterpenoids</subklass> <paper-count type="integer">15</paper-count> <sync-id>CED0032093</sync-id> <structure-inchikey>BGKCUGPVLVNPSG-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>1000000008000000000000000000000000000000800000000000000001000000000000000000080000000000000000000000000000000000000000000000000000000000000000000002000000020000000000200000000000000000000000000010041001000000000000000000000020000000000000000000000500000000048000000000000001000000000000000000000000000000002000020000000040004000000000000080000000000000000000000000000000000000000000000008000000000000000002000200000000000002000200000000000000000000800000000000000000000000400000000000000000000000000200000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAICBgBgAAAAAgIGACgAAAADBAYAYAAAAAEDBgAoAAAAAwQGAGgA AAADAwEGAGgAAAADAwEGACgAAAADBAYAYAAAAAEDCAAoAAAAAwIGACAAAAAE BgBgAAAAAQMGAGAAAAABAwsAAQABAgACAwADBAAEBQAEBigCBgcgBwgoAggJ IAkKAAkLKAIGDAAMDQAMDgAMAQBCAQAAAAYBDAYEAwIXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:15:37Z</structure-indexed-at> </compound>