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Isophthalic acid, 2-chlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-chlorophenyl heptyl ester
SpectraBase Compound ID 8bPMiwMEf8y
InChI InChI=1S/C21H23ClO4/c1-2-3-4-5-8-14-25-20(23)16-10-9-11-17(15-16)21(24)26-19-13-7-6-12-18(19)22/h6-7,9-13,15H,2-5,8,14H2,1H3
InChIKey YEAQWUHOGDCWEK-UHFFFAOYSA-N
Mol Weight 374.86 g/mol
Molecular Formula C21H23ClO4
Exact Mass 374.128487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EoktEQ346Ba
Name Isophthalic acid, 2-chlorophenyl heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 374.128486917 u
Formula C21H23ClO4
InChI InChI=1S/C21H23ClO4/c1-2-3-4-5-8-14-25-20(23)16-10-9-11-17(15-16)21(24)26-19-13-7-6-12-18(19)22/h6-7,9-13,15H,2-5,8,14H2,1H3
InChIKey YEAQWUHOGDCWEK-UHFFFAOYSA-N
Molecular Weight 374.864 g/mol
SMILES C1=C(C(=CC=C1)Cl)OC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O