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Sebacic acid, butyl 2,2,2-trichloroethyl ester

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

Sebacic acid, butyl 2,2,2-trichloroethyl ester
SpectraBase Compound ID 3plCio116Rx
InChI InChI=1S/C16H27Cl3O4/c1-2-3-12-22-14(20)10-8-6-4-5-7-9-11-15(21)23-13-16(17,18)19/h2-13H2,1H3
InChIKey BRXPFIRGSPDVTJ-UHFFFAOYSA-N
Mol Weight 389.75 g/mol
Molecular Formula C16H27Cl3O4
Exact Mass 388.097492 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Hyf94TaJBCI
Name Sebacic acid, butyl 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 388.097492445 u
Formula C16H27Cl3O4
InChI InChI=1S/C16H27Cl3O4/c1-2-3-12-22-14(20)10-8-6-4-5-7-9-11-15(21)23-13-16(17,18)19/h2-13H2,1H3
InChIKey BRXPFIRGSPDVTJ-UHFFFAOYSA-N
Molecular Weight 389.747 g/mol
SMILES C(CCCCC(OCC(Cl)(Cl)Cl)=O)CCCC(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.93708