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Trichloroacetic acid, pentadecyl ester

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

Trichloroacetic acid, pentadecyl ester
SpectraBase Compound ID hrLVfpVq43
InChI InChI=1S/C17H31Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h2-15H2,1H3
InChIKey NKIOTTYRINVYJZ-UHFFFAOYSA-N
Mol Weight 373.79 g/mol
Molecular Formula C17H31Cl3O2
Exact Mass 372.138963 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ALmHUXhQBsN
Name Trichloroacetic acid, pentadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 372.138963336 u
Formula C17H31Cl3O2
InChI InChI=1S/C17H31Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h2-15H2,1H3
InChIKey NKIOTTYRINVYJZ-UHFFFAOYSA-N
Molecular Weight 373.792 g/mol
SMILES C(Cl)(Cl)(Cl)C(=O)OCCCCCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.9233