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Isophthalic acid, hexyl 2-methylcyclohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexyl 2-methylcyclohexyl ester
SpectraBase Compound ID lFgVTAWYXy
InChI InChI=1S/C21H30O4/c1-3-4-5-8-14-24-20(22)17-11-9-12-18(15-17)21(23)25-19-13-7-6-10-16(19)2/h9,11-12,15-16,19H,3-8,10,13-14H2,1-2H3
InChIKey ZASGAFMBSYXEKC-UHFFFAOYSA-N
Mol Weight 346.47 g/mol
Molecular Formula C21H30O4
Exact Mass 346.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8JWi41uEXAw
Name Isophthalic acid, hexyl 2-methylcyclohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.214409442 u
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-3-4-5-8-14-24-20(22)17-11-9-12-18(15-17)21(23)25-19-13-7-6-10-16(19)2/h9,11-12,15-16,19H,3-8,10,13-14H2,1-2H3
InChIKey ZASGAFMBSYXEKC-UHFFFAOYSA-N
Molecular Weight 346.467 g/mol
SMILES C(C1=CC(=CC=C1)C(OCCCCCC)=O)(OC1CCCCC1C)=O