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Terephthalic acid, 3-chlorophenyl octyl ester

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Terephthalic acid, 3-chlorophenyl octyl ester
SpectraBase Compound ID 6jgzziDjWy2
InChI InChI=1S/C22H25ClO4/c1-2-3-4-5-6-7-15-26-21(24)17-11-13-18(14-12-17)22(25)27-20-10-8-9-19(23)16-20/h8-14,16H,2-7,15H2,1H3
InChIKey BCLWDLMXJAONOZ-UHFFFAOYSA-N
Mol Weight 388.89 g/mol
Molecular Formula C22H25ClO4
Exact Mass 388.144137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2PfKFKARw0E
Name Terephthalic acid, 3-chlorophenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 388.144136981 u
Formula C22H25ClO4
InChI InChI=1S/C22H25ClO4/c1-2-3-4-5-6-7-15-26-21(24)17-11-13-18(14-12-17)22(25)27-20-10-8-9-19(23)16-20/h8-14,16H,2-7,15H2,1H3
InChIKey BCLWDLMXJAONOZ-UHFFFAOYSA-N
Molecular Weight 388.891 g/mol
SMILES C(OC(C1=CC=C(C=C1)C(OC1=CC=CC(=C1)Cl)=O)=O)CCCCCCC