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4-Bromobenzoic acid, decyl ester

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

4-Bromobenzoic acid, decyl ester
SpectraBase Compound ID 51XWRoIEPlT
InChI InChI=1S/C17H25BrO2/c1-2-3-4-5-6-7-8-9-14-20-17(19)15-10-12-16(18)13-11-15/h10-13H,2-9,14H2,1H3
InChIKey CTNGFMJDWNOMPZ-UHFFFAOYSA-N
Mol Weight 341.29 g/mol
Molecular Formula C17H25BrO2
Exact Mass 340.103793 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9zQy6RHajW8
Name 4-Bromobenzoic acid, decyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 340.103793043 u
Formula C17H25BrO2
InChI InChI=1S/C17H25BrO2/c1-2-3-4-5-6-7-8-9-14-20-17(19)15-10-12-16(18)13-11-15/h10-13H,2-9,14H2,1H3
InChIKey CTNGFMJDWNOMPZ-UHFFFAOYSA-N
Molecular Weight 341.289 g/mol
SMILES C1=CC(C(=O)OCCCCCCCCCC)=CC=C1Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.888578