77787 <common-name>Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate</common-name> <description>Methyl 3,4-dihydro-2H-benzo-1,5-dioxepin-6-carboxylate belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C11H12O4 and an average molecular weight of 208.21 g/mol. This substance is classified as an organic oxygen compound.</description> <cas>66410-66-0</cas> <pubchem-id>6455320</pubchem-id> <chemical-formula>C11H12O4</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">2026-04-04T10:38:07Z</created-at> <updated-at type="dateTime">2026-04-04T10:38:07Z</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>COC(=O)C1=C2OCCCOC2=CC=C1</moldb-smiles> <moldb-formula>C11H12O4</moldb-formula> <moldb-inchi>InChI=1S/C11H12O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2,4-5H,3,6-7H2,1H3</moldb-inchi> <moldb-inchikey>BJNYCVKDFWCNLT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">208.213</moldb-average-mass> <moldb-mono-mass type="decimal">208.073559</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4957589</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>CHEM073680</chemdb-id> <dsstox-id>DTXSID50216634</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00036032</susdat-id> <iupac>methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate</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>CED0174939</sync-id> <structure-inchikey>BJNYCVKDFWCNLT-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000040000000000000000000000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000002000000000000020800000000100000000000000000000000000010000000040020000000000002000020080020000000000000000000801000041000010800000000000000080000000000000000000000000000000000200000000000000000000080000000000000001000000004000000000004000000000000000000000000000000000000000000000000000000200002000000000000000000000000040000000400400000000000000000100000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAAEAAAAIABBgBgAAAAAQMIACgAAAAD AgYAKAAAAAMECAAoAAAAAwIGQCgAAAADBAZAKAAAAAMECAAoAAAAAwIGAGAA AAACAgYAYAAAAAICBgBgAAAAAgIIACgAAAADAgZAKAAAAAMEBkBoAAAAAwMB BkBoAAAAAwMBBkBoAAAAAwMBCwABAAECIAIDKAICBCAEBWgMBQYgBgcABwgA CAkACQoACgsgCwxoDAwNaAwNDmgMDgRoDAsFaAxCAgAAAAYEDg0MCwUHBgUL CgkIBxcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:25Z</structure-indexed-at> </compound>