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3-Bromobenzoic acid, 2-ethylhexyl ester

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

3-Bromobenzoic acid, 2-ethylhexyl ester
SpectraBase Compound ID 50bC1abWz6l
InChI InChI=1S/C15H21BrO2/c1-3-5-7-12(4-2)11-18-15(17)13-8-6-9-14(16)10-13/h6,8-10,12H,3-5,7,11H2,1-2H3
InChIKey FDEBYZJZYQSIOK-UHFFFAOYSA-N
Mol Weight 313.24 g/mol
Molecular Formula C15H21BrO2
Exact Mass 312.072493 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IhQYe7mMlcc
Name 3-Bromobenzoic acid, 2-ethylhexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.072492914 u
Formula C15H21BrO2
InChI InChI=1S/C15H21BrO2/c1-3-5-7-12(4-2)11-18-15(17)13-8-6-9-14(16)10-13/h6,8-10,12H,3-5,7,11H2,1-2H3
InChIKey FDEBYZJZYQSIOK-UHFFFAOYSA-N
Molecular Weight 313.235 g/mol
SMILES C1=CC(C(OCC(CC)CCCC)=O)=CC(=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.910856