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Terephthalic acid, 3,4-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 3,4-dichlorophenyl heptyl ester
SpectraBase Compound ID GIit1zvgob0
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-13-26-20(24)15-7-9-16(10-8-15)21(25)27-17-11-12-18(22)19(23)14-17/h7-12,14H,2-6,13H2,1H3
InChIKey AACVJDRMBYSXIH-UHFFFAOYSA-N
Mol Weight 409.31 g/mol
Molecular Formula C21H22Cl2O4
Exact Mass 408.089515 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 91BY8G3y37E
Name Terephthalic acid, 3,4-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.089514584 u
Formula C21H22Cl2O4
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-13-26-20(24)15-7-9-16(10-8-15)21(25)27-17-11-12-18(22)19(23)14-17/h7-12,14H,2-6,13H2,1H3
InChIKey AACVJDRMBYSXIH-UHFFFAOYSA-N
Molecular Weight 409.309 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(OC1=CC=C(C(=C1)Cl)Cl)=O