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7-Isopropyl-4,5-dihydro-1-benzoxepin-3-one

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

7-Isopropyl-4,5-dihydro-1-benzoxepin-3-one
SpectraBase Compound ID LbqSeYMPTxK
InChI InChI=1S/C13H16O2/c1-9(2)10-4-6-13-11(7-10)3-5-12(14)8-15-13/h4,6-7,9H,3,5,8H2,1-2H3
InChIKey DZANELFYGFOGTB-UHFFFAOYSA-N
Mol Weight 204.27 g/mol
Molecular Formula C13H16O2
Exact Mass 204.11503 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LcGAtrCnJtJ
Name 7-Isopropyl-4,5-dihydro-1-benzoxepin-3-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 204.115029753 u
Formula C13H16O2
InChI InChI=1S/C13H16O2/c1-9(2)10-4-6-13-11(7-10)3-5-12(14)8-15-13/h4,6-7,9H,3,5,8H2,1-2H3
InChIKey DZANELFYGFOGTB-UHFFFAOYSA-N
Molecular Weight 204.269 g/mol
SMILES C1OC=2C(CCC1=O)=CC(=CC2)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.868551