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Isophthalic acid, dodecyl 2-propylphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, dodecyl 2-propylphenyl ester
SpectraBase Compound ID 372C5SY8DFG
InChI InChI=1S/C29H40O4/c1-3-5-6-7-8-9-10-11-12-15-22-32-28(30)25-19-16-20-26(23-25)29(31)33-27-21-14-13-18-24(27)17-4-2/h13-14,16,18-21,23H,3-12,15,17,22H2,1-2H3
InChIKey TXUWLBHPRGNXJY-UHFFFAOYSA-N
Mol Weight 452.6 g/mol
Molecular Formula C29H40O4
Exact Mass 452.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8kE2KCG52hm
Name Isophthalic acid, dodecyl 2-propylphenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.292659764 u
Formula C29H40O4
InChI InChI=1S/C29H40O4/c1-3-5-6-7-8-9-10-11-12-15-22-32-28(30)25-19-16-20-26(23-25)29(31)33-27-21-14-13-18-24(27)17-4-2/h13-14,16,18-21,23H,3-12,15,17,22H2,1-2H3
InChIKey TXUWLBHPRGNXJY-UHFFFAOYSA-N
Molecular Weight 452.635 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCCCCCCC)C(OC=1C(CCC)=CC=CC1)=O