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Isophthalic acid, (2-chlorocyclohexyl)methyl isobutyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, (2-chlorocyclohexyl)methyl isobutyl ester
SpectraBase Compound ID LHejWMFEdgd
InChI InChI=1S/C19H25ClO4/c1-13(2)11-23-18(21)14-7-5-8-15(10-14)19(22)24-12-16-6-3-4-9-17(16)20/h5,7-8,10,13,16-17H,3-4,6,9,11-12H2,1-2H3
InChIKey QGDAVLARXSUQOA-UHFFFAOYSA-N
Mol Weight 352.86 g/mol
Molecular Formula C19H25ClO4
Exact Mass 352.144137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 84kbUJE1MlB
Name Isophthalic acid, (2-chlorocyclohexyl)methyl isobutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.144136981 u
Formula C19H25ClO4
InChI InChI=1S/C19H25ClO4/c1-13(2)11-23-18(21)14-7-5-8-15(10-14)19(22)24-12-16-6-3-4-9-17(16)20/h5,7-8,10,13,16-17H,3-4,6,9,11-12H2,1-2H3
InChIKey QGDAVLARXSUQOA-UHFFFAOYSA-N
Molecular Weight 352.858 g/mol
SMILES C1(CCCCC1Cl)COC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O