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(1'E)-7-(But-1'-enyl)-2H-benzo[b][1,4]dioxepin-3(4H)-one

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

(1'E)-7-(But-1'-enyl)-2H-benzo[b][1,4]dioxepin-3(4H)-one
SpectraBase Compound ID AeBmJQy56XV
InChI InChI=1S/C13H14O3/c1-2-3-4-10-5-6-12-13(7-10)16-9-11(14)8-15-12/h3-7H,2,8-9H2,1H3/b4-3+
InChIKey QCUDSPRHXINNPD-ONEGZZNKSA-N
Mol Weight 218.25 g/mol
Molecular Formula C13H14O3
Exact Mass 218.094294 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 43j6rqZP22e
Name (1'E)-7-(but-1'-Enyl)-2H-benzo[B][1,4]dioxepin-3(4H)-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 218.094294308 u
Formula C13H14O3
InChI InChI=1S/C13H14O3/c1-2-3-4-10-5-6-12-13(7-10)16-9-11(14)8-15-12/h3-7H,2,8-9H2,1H3/b4-3+
InChIKey QCUDSPRHXINNPD-ONEGZZNKSA-N
Molecular Weight 218.252 g/mol
SMILES C=12OCC(COC2=CC=C(\C=C\CC)C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932258