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Isophthalic acid, dodecyl neopentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, dodecyl neopentyl ester
SpectraBase Compound ID 7YpXIgJN8uw
InChI InChI=1S/C25H40O4/c1-5-6-7-8-9-10-11-12-13-14-18-28-23(26)21-16-15-17-22(19-21)24(27)29-20-25(2,3)4/h15-17,19H,5-14,18,20H2,1-4H3
InChIKey XAONYSPQOOPDLP-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1I61zdhkG0g
Name Isophthalic acid, dodecyl neopentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-5-6-7-8-9-10-11-12-13-14-18-28-23(26)21-16-15-17-22(19-21)24(27)29-20-25(2,3)4/h15-17,19H,5-14,18,20H2,1-4H3
InChIKey XAONYSPQOOPDLP-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(C1=CC(=CC=C1)C(OCCCCCCCCCCCC)=O)(OCC(C)(C)C)=O