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

*Links on SpectraBase are not permalinks.

Terephthalic acid, butyl 3-methylbenzyl ester

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

Terephthalic acid, butyl 3-methylbenzyl ester
SpectraBase Compound ID LZDO63E4JzQ
InChI InChI=1S/C20H22O4/c1-3-4-12-23-19(21)17-8-10-18(11-9-17)20(22)24-14-16-7-5-6-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKey PFWWYABBKWDUKJ-UHFFFAOYSA-N
Mol Weight 326.39 g/mol
Molecular Formula C20H22O4
Exact Mass 326.151809 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 8GFP9JtS8nS
Name Terephthalic acid, butyl 3-methylbenzyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.151809184 u
Formula C20H22O4
InChI InChI=1S/C20H22O4/c1-3-4-12-23-19(21)17-8-10-18(11-9-17)20(22)24-14-16-7-5-6-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKey PFWWYABBKWDUKJ-UHFFFAOYSA-N
Molecular Weight 326.392 g/mol
SMILES C1=CC(=CC=C1C(OCC1=CC(=CC=C1)C)=O)C(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932801