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Isophthalic acid, dodecyl 2-isopropylphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, dodecyl 2-isopropylphenyl ester
SpectraBase Compound ID 4Rv9BHweO2u
InChI InChI=1S/C29H40O4/c1-4-5-6-7-8-9-10-11-12-15-21-32-28(30)24-17-16-18-25(22-24)29(31)33-27-20-14-13-19-26(27)23(2)3/h13-14,16-20,22-23H,4-12,15,21H2,1-3H3
InChIKey PLVMGQUUSJIIJV-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 DfNDL6SYCet
Name Isophthalic acid, dodecyl 2-isopropylphenyl 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/c1-4-5-6-7-8-9-10-11-12-15-21-32-28(30)24-17-16-18-25(22-24)29(31)33-27-20-14-13-19-26(27)23(2)3/h13-14,16-20,22-23H,4-12,15,21H2,1-3H3
InChIKey PLVMGQUUSJIIJV-UHFFFAOYSA-N
Molecular Weight 452.635 g/mol
SMILES C(C1=C(C=CC=C1)OC(C1=CC(=CC=C1)C(OCCCCCCCCCCCC)=O)=O)(C)C