66925 <common-name>2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)-</common-name> <description>2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- is an organic compound with the formula C13H16O3 and an average molecular weight of 220.27 g/mol. 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this compound is used as a fragrance.</description> <cas>195251-91-3</cas> <pubchem-id>16723825</pubchem-id> <chemical-formula>C13H16O3</chemical-formula> <weight>220.26</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">2026-04-03T07:43:27Z</created-at> <updated-at type="dateTime">2026-08-19T00:42:28Z</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)C1=CC2=C(OCC(=O)CO2)C=C1</moldb-smiles> <moldb-formula>C13H16O3</moldb-formula> <moldb-inchi>InChI=1S/C13H16O3/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(14)7-15-11/h4-6H,7-8H2,1-3H3</moldb-inchi> <moldb-inchikey>VFQHMVHBTUURKJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.268</moldb-average-mass> <moldb-mono-mass type="decimal">220.109944</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>11352521</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>CHEM062818</chemdb-id> <dsstox-id>DTXSID6051356</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00020487</susdat-id> <iupac>7-tert-butyl-1,5-benzodioxepin-3-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>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Ethers</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0122778</sync-id> <structure-inchikey>VFQHMVHBTUURKJ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400000000000000000002000000000000000800000000000400000000000000000000020000000000000000000800000000000400000000000000000000000000000000000000000400000000421800000000000000000002000000000000000000000000000000000100000000000020000000000000000000000000010000040000000000000000000000000000000000000000000000000000000000000000000001000000000080000000040000000000000000000000000000000000000000000000000000000010000400000000008000000000200000000000000000000000000000040000000400000000000400000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAQAAAAEQAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMGAGAAAAABAwZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQGQCgA AAADBAgAKAAAAAMCBgBgAAAAAgIGACgAAAADBAgAKAAAAAMCBgBgAAAAAgII ACgAAAADAgZAaAAAAAMDAQZAaAAAAAMDAQsAAQABAgABAwABBAAEBWgMBQZo DAYHaAwHCCAICQAJCgAKCwgCCgwADA0ABw5oDA4PaAwPBGgMDQYgQgIAAAAG BA8OBwYFBwgHBg0MCgkXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:17:22Z</structure-indexed-at> </compound>