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Diethylmalonic acid, 4-bromobenzyl propyl ester

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

Diethylmalonic acid, 4-bromobenzyl propyl ester
SpectraBase Compound ID EN7hF84LbKc
InChI InChI=1S/C17H23BrO4/c1-4-11-21-15(19)17(5-2,6-3)16(20)22-12-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3
InChIKey JONCTODFYOLPHL-UHFFFAOYSA-N
Mol Weight 371.27 g/mol
Molecular Formula C17H23BrO4
Exact Mass 370.077972 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5SS8j7tzWNt
Name Diethylmalonic acid, 4-bromobenzyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.077972217 u
Formula C17H23BrO4
InChI InChI=1S/C17H23BrO4/c1-4-11-21-15(19)17(5-2,6-3)16(20)22-12-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3
InChIKey JONCTODFYOLPHL-UHFFFAOYSA-N
Molecular Weight 371.271 g/mol
SMILES C(C(C(OCCC)=O)(C(OCC1=CC=C(C=C1)Br)=O)CC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.809121