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Isophthalic acid, hexadecyl isopropyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl isopropyl ester
SpectraBase Compound ID HO2pMfm4pz5
InChI InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-26(28)24-19-18-20-25(22-24)27(29)31-23(2)3/h18-20,22-23H,4-17,21H2,1-3H3
InChIKey XUIPBKAENCATMG-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CCFA062shnj
Name Isophthalic acid, hexadecyl isopropyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-26(28)24-19-18-20-25(22-24)27(29)31-23(2)3/h18-20,22-23H,4-17,21H2,1-3H3
InChIKey XUIPBKAENCATMG-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C(OC(C1=CC(C(OCCCCCCCCCCCCCCCC)=O)=CC=C1)=O)(C)C