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Terephthalic acid, pentyl 2,2,2-trichloroethyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, pentyl 2,2,2-trichloroethyl ester
SpectraBase Compound ID KKV8dNu0vzc
InChI InChI=1S/C15H17Cl3O4/c1-2-3-4-9-21-13(19)11-5-7-12(8-6-11)14(20)22-10-15(16,17)18/h5-8H,2-4,9-10H2,1H3
InChIKey QPRCGXYFLIACGE-UHFFFAOYSA-N
Mol Weight 367.66 g/mol
Molecular Formula C15H17Cl3O4
Exact Mass 366.019242 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID F553xdqUavd
Name Terephthalic acid, pentyl 2,2,2-trichloroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 366.019242123 u
Formula C15H17Cl3O4
InChI InChI=1S/C15H17Cl3O4/c1-2-3-4-9-21-13(19)11-5-7-12(8-6-11)14(20)22-10-15(16,17)18/h5-8H,2-4,9-10H2,1H3
InChIKey QPRCGXYFLIACGE-UHFFFAOYSA-N
Molecular Weight 367.656 g/mol
SMILES C1=C(C=CC(=C1)C(OCC(Cl)(Cl)Cl)=O)C(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.854817