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Isophthalic acid, butyl neopentyl ester

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

Isophthalic acid, butyl neopentyl ester
SpectraBase Compound ID IvFp3nJLLZd
InChI InChI=1S/C17H24O4/c1-5-6-10-20-15(18)13-8-7-9-14(11-13)16(19)21-12-17(2,3)4/h7-9,11H,5-6,10,12H2,1-4H3
InChIKey ZMZPTTXSDXYBPT-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 FvKPQXBjik8
Name Isophthalic acid, butyl neopentyl 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/c1-5-6-10-20-15(18)13-8-7-9-14(11-13)16(19)21-12-17(2,3)4/h7-9,11H,5-6,10,12H2,1-4H3
InChIKey ZMZPTTXSDXYBPT-UHFFFAOYSA-N
SMILES C(C1=CC(=CC=C1)C(OCCCC)=O)(OCC(C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.888672