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Dioxaphetyl butyrate

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

Dioxaphetyl butyrate
SpectraBase Compound ID ey3CinYncb
InChI InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
InChIKey LQGIXNQCOXNCRP-UHFFFAOYSA-N
Mol Weight 353.46 g/mol
Molecular Formula C22H27NO3
Exact Mass 353.199094 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 88bMT33gGS9
Name Dioxaphetyl butyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 353.199093730 u
Formula C22H27NO3
InChI InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
InChIKey LQGIXNQCOXNCRP-UHFFFAOYSA-N
Molecular Weight 353.462 g/mol
SMILES C(C(C(OCC)=O)(C1=CC=CC=C1)C1=CC=CC=C1)CN1CCOCC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906385