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Hexanoic acid, 4-bromo-6,6,6-trichloro-, ethyl ester

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Hexanoic acid, 4-bromo-6,6,6-trichloro-, ethyl ester
SpectraBase Compound ID 57Hpc4VLaQS
InChI InChI=1S/C8H12BrCl3O2/c1-2-14-7(13)4-3-6(9)5-8(10,11)12/h6H,2-5H2,1H3
InChIKey RAXVOLKTAWCJQD-UHFFFAOYSA-N
Mol Weight 326.45 g/mol
Molecular Formula C8H12BrCl3O2
Exact Mass 323.908626 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EEhvYlfqXTT
Name Hexanoic acid, 4-bromo-6,6,6-trichloro-, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 323.908625724 u
Formula C8H12BrCl3O2
InChI InChI=1S/C8H12BrCl3O2/c1-2-14-7(13)4-3-6(9)5-8(10,11)12/h6H,2-5H2,1H3
InChIKey RAXVOLKTAWCJQD-UHFFFAOYSA-N
Molecular Weight 326.445 g/mol
SMILES C(CCC(OCC)=O)(Br)CC(Cl)(Cl)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.843663