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Isophthalic acid, heptyl 4-tert-butylcyclohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl 4-tert-butylcyclohexyl ester
SpectraBase Compound ID 26evVXe5boT
InChI InChI=1S/C25H38O4/c1-5-6-7-8-9-17-28-23(26)19-11-10-12-20(18-19)24(27)29-22-15-13-21(14-16-22)25(2,3)4/h10-12,18,21-22H,5-9,13-17H2,1-4H3
InChIKey OBHHQKJWHXWKBL-UHFFFAOYSA-N
Mol Weight 402.6 g/mol
Molecular Formula C25H38O4
Exact Mass 402.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GE3FFri528F
Name Isophthalic acid, heptyl 4-tert-butylcyclohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.277009700 u
Formula C25H38O4
InChI InChI=1S/C25H38O4/c1-5-6-7-8-9-17-28-23(26)19-11-10-12-20(18-19)24(27)29-22-15-13-21(14-16-22)25(2,3)4/h10-12,18,21-22H,5-9,13-17H2,1-4H3
InChIKey OBHHQKJWHXWKBL-UHFFFAOYSA-N
Molecular Weight 402.575 g/mol
SMILES CC(C1CCC(CC1)OC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O)(C)C