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Malonic acid, 8-chlorooctyl pentyl ester

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

Malonic acid, 8-chlorooctyl pentyl ester
SpectraBase Compound ID KdTSvOEvS8U
InChI InChI=1S/C16H29ClO4/c1-2-3-9-12-20-15(18)14-16(19)21-13-10-7-5-4-6-8-11-17/h2-14H2,1H3
InChIKey GHRBRCOZQDGBSO-UHFFFAOYSA-N
Mol Weight 320.86 g/mol
Molecular Formula C16H29ClO4
Exact Mass 320.175437 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DVKG9HT4C9y
Name Malonic acid, 8-chlorooctyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.175437110 u
Formula C16H29ClO4
InChI InChI=1S/C16H29ClO4/c1-2-3-9-12-20-15(18)14-16(19)21-13-10-7-5-4-6-8-11-17/h2-14H2,1H3
InChIKey GHRBRCOZQDGBSO-UHFFFAOYSA-N
Molecular Weight 320.857 g/mol
SMILES C(C(OCCCCCCCCCl)=O)C(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.956042