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4-Chlorobenzoic acid, tridecyl ester

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

4-Chlorobenzoic acid, tridecyl ester
SpectraBase Compound ID 79YYOj8xtNQ
InChI InChI=1S/C20H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-12,17H2,1H3
InChIKey SPLWHXQNPPAANH-UHFFFAOYSA-N
Mol Weight 338.92 g/mol
Molecular Formula C20H31ClO2
Exact Mass 338.201258 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Fim8laY3yw
Name 4-Chlorobenzoic acid, tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 338.201257936 u
Formula C20H31ClO2
InChI InChI=1S/C20H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-12,17H2,1H3
InChIKey SPLWHXQNPPAANH-UHFFFAOYSA-N
Molecular Weight 338.919 g/mol
SMILES CCCCCCCCCCCCCOC(=O)C=1C=CC(Cl)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.912169