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Terephthalic acid, butyl 3-methylbutyl ester

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

Terephthalic acid, butyl 3-methylbutyl ester
SpectraBase Compound ID BuY76ufBsI6
InChI InChI=1S/C17H24O4/c1-4-5-11-20-16(18)14-6-8-15(9-7-14)17(19)21-12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKey LTGSBJMHEIKTDF-UHFFFAOYSA-N
Mol Weight 292.38 g/mol
Molecular Formula C17H24O4
Exact Mass 292.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID F3LegOxj12F
Name Terephthalic acid, butyl 3-methylbutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 292.167459249 u
Formula C17H24O4
InChI InChI=1S/C17H24O4/c1-4-5-11-20-16(18)14-6-8-15(9-7-14)17(19)21-12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKey LTGSBJMHEIKTDF-UHFFFAOYSA-N
SMILES C1=C(C=CC(=C1)C(OCCC(C)C)=O)C(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954778