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Diethylmalonic acid, 2-chlorophenyl pentyl ester

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

Diethylmalonic acid, 2-chlorophenyl pentyl ester
SpectraBase Compound ID 33cnm45joCT
InChI InChI=1S/C18H25ClO4/c1-4-7-10-13-22-16(20)18(5-2,6-3)17(21)23-15-12-9-8-11-14(15)19/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKey YSFQGHNFNMMZRW-UHFFFAOYSA-N
Mol Weight 340.85 g/mol
Molecular Formula C18H25ClO4
Exact Mass 340.144137 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ASWJZpF2UVF
Name Diethylmalonic acid, 2-chlorophenyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 340.144136981 u
Formula C18H25ClO4
InChI InChI=1S/C18H25ClO4/c1-4-7-10-13-22-16(20)18(5-2,6-3)17(21)23-15-12-9-8-11-14(15)19/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKey YSFQGHNFNMMZRW-UHFFFAOYSA-N
Molecular Weight 340.847 g/mol
SMILES CCC(C(OCCCCC)=O)(C(OC1=C(C=CC=C1)Cl)=O)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.817542