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Benzoic acid, 4-tert-butyl-, butyl ester

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

Benzoic acid, 4-tert-butyl-, butyl ester
SpectraBase Compound ID FKRhpPSPb0f
InChI InChI=1S/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKey BMSNGGLCKZGIEY-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 62A2H1ji7ho
Name Benzoic acid, 4-tert-butyl-, 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/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKey BMSNGGLCKZGIEY-UHFFFAOYSA-N
Molecular Weight 234.339 g/mol
SMILES C(=O)(OCCCC)C=1C=CC(=CC1)C(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.801805