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4-Bromobenzoic acid, tridecyl ester

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

4-Bromobenzoic acid, tridecyl ester
SpectraBase Compound ID KENCcsBlnGa
InChI InChI=1S/C20H31BrO2/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 BZARKDFHAQEZLZ-UHFFFAOYSA-N
Mol Weight 383.37 g/mol
Molecular Formula C20H31BrO2
Exact Mass 382.150743 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 219EJOpZICW
Name 4-Bromobenzoic acid, tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 382.150743236 u
Formula C20H31BrO2
InChI InChI=1S/C20H31BrO2/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 BZARKDFHAQEZLZ-UHFFFAOYSA-N
Molecular Weight 383.370 g/mol
SMILES C1=CC(C(OCCCCCCCCCCCCC)=O)=CC=C1Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935827