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Diethylmalonic acid, pentyl 3-phenoxybenzyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Diethylmalonic acid, pentyl 3-phenoxybenzyl ester
SpectraBase Compound ID BElS855zcjx
InChI InChI=1S/C25H32O5/c1-4-7-11-17-28-23(26)25(5-2,6-3)24(27)29-19-20-13-12-16-22(18-20)30-21-14-9-8-10-15-21/h8-10,12-16,18H,4-7,11,17,19H2,1-3H3
InChIKey WGQMJCWVCDVGSC-UHFFFAOYSA-N
Mol Weight 412.5 g/mol
Molecular Formula C25H32O5
Exact Mass 412.224974 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L7ESkWVnu0B
Name Diethylmalonic acid, pentyl 3-phenoxybenzyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 412.224974125 u
Formula C25H32O5
InChI InChI=1S/C25H32O5/c1-4-7-11-17-28-23(26)25(5-2,6-3)24(27)29-19-20-13-12-16-22(18-20)30-21-14-9-8-10-15-21/h8-10,12-16,18H,4-7,11,17,19H2,1-3H3
InChIKey WGQMJCWVCDVGSC-UHFFFAOYSA-N
Molecular Weight 412.526 g/mol
SMILES CCC(C(OCCCCC)=O)(C(OCC1=CC=CC(=C1)OC1=CC=CC=C1)=O)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.85967