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4-Chlorobenzoic acid, 2-methylbutyl ester

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

4-Chlorobenzoic acid, 2-methylbutyl ester
SpectraBase Compound ID 1tBSrJ8Nz8B
InChI InChI=1S/C12H15ClO2/c1-3-9(2)8-15-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKey SETZOLSUXMMKPY-UHFFFAOYSA-N
Mol Weight 226.7 g/mol
Molecular Formula C12H15ClO2
Exact Mass 226.076057 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JFLy0E1tSDD
Name 4-Chlorobenzoic acid, 2-methylbutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.076057421 u
Formula C12H15ClO2
InChI InChI=1S/C12H15ClO2/c1-3-9(2)8-15-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKey SETZOLSUXMMKPY-UHFFFAOYSA-N
Molecular Weight 226.703 g/mol
SMILES C1=CC(=CC=C1C(=O)OCC(CC)C)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.908905