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Terephthalic acid, butyl phenyl ester

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

Terephthalic acid, butyl phenyl ester
SpectraBase Compound ID AKc7wnZYWZx
InChI InChI=1S/C18H18O4/c1-2-3-13-21-17(19)14-9-11-15(12-10-14)18(20)22-16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3
InChIKey CPOCXMHOCIQZHX-UHFFFAOYSA-N
Mol Weight 298.34 g/mol
Molecular Formula C18H18O4
Exact Mass 298.120509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ITD8FBdqVt
Name Terephthalic acid, butyl phenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 298.120509056 u
Formula C18H18O4
InChI InChI=1S/C18H18O4/c1-2-3-13-21-17(19)14-9-11-15(12-10-14)18(20)22-16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3
InChIKey CPOCXMHOCIQZHX-UHFFFAOYSA-N
SMILES CCCCOC(=O)C1=CC=C(C=C1)C(=O)OC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.864218