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Isophthalic acid, 4-methylpent-2-yl octadecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 4-methylpent-2-yl octadecyl ester
SpectraBase Compound ID 8yywINVKfu1
InChI InChI=1S/C32H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-31(33)29-22-21-23-30(26-29)32(34)36-28(4)25-27(2)3/h21-23,26-28H,5-20,24-25H2,1-4H3
InChIKey SKNCLPFHVISLAJ-UHFFFAOYSA-N
Mol Weight 502.8 g/mol
Molecular Formula C32H54O4
Exact Mass 502.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Agj8GVAZauJ
Name Isophthalic acid, 4-methylpent-2-yl octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 502.402210215 u
Formula C32H54O4
InChI InChI=1S/C32H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-31(33)29-22-21-23-30(26-29)32(34)36-28(4)25-27(2)3/h21-23,26-28H,5-20,24-25H2,1-4H3
InChIKey SKNCLPFHVISLAJ-UHFFFAOYSA-N
Molecular Weight 502.780 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCCCCCC)C(OC(CC(C)C)C)=O