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4-N-Butylbenzoic acid, 2-butyl ester

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

4-N-Butylbenzoic acid, 2-butyl ester
SpectraBase Compound ID DUUxA8CRx0t
InChI InChI=1S/C15H22O2/c1-4-6-7-13-8-10-14(11-9-13)15(16)17-12(3)5-2/h8-12H,4-7H2,1-3H3
InChIKey SFYTUQGWHZWCMU-UHFFFAOYSA-N
Mol Weight 234.34 g/mol
Molecular Formula C15H22O2
Exact Mass 234.16198 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KuBUUp2rN5n
Name 4-N-Butylbenzoic acid, 2-butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.161979946 u
Formula C15H22O2
InChI InChI=1S/C15H22O2/c1-4-6-7-13-8-10-14(11-9-13)15(16)17-12(3)5-2/h8-12H,4-7H2,1-3H3
InChIKey SFYTUQGWHZWCMU-UHFFFAOYSA-N
Molecular Weight 234.339 g/mol
SMILES C1=CC(C(OC(CC)C)=O)=CC=C1CCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.869104