For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Benzoic acid, 4-methyl-, 3-methyl-2-butyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

Benzoic acid, 4-methyl-, 3-methyl-2-butyl ester
SpectraBase Compound ID AIKev8ir2rZ
InChI InChI=1S/C13H18O2/c1-9(2)11(4)15-13(14)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3
InChIKey UWWVEOGQBMAWBE-UHFFFAOYSA-N
Mol Weight 206.28 g/mol
Molecular Formula C13H18O2
Exact Mass 206.13068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 970DDTjKJl3
Name Benzoic acid, 4-methyl-, 3-methyl-2-butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 206.130679818 u
Formula C13H18O2
InChI InChI=1S/C13H18O2/c1-9(2)11(4)15-13(14)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3
InChIKey UWWVEOGQBMAWBE-UHFFFAOYSA-N
Molecular Weight 206.285 g/mol
SMILES CC1=CC=C(C(OC(C(C)C)C)=O)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.94965