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2,4-Dimethylphenyl heptafluorobutyrate

View entire compound with spectra: 1 FTIR

2,4-Dimethylphenyl heptafluorobutyrate
SpectraBase Compound ID 3QLE2cjxMHa
InChI InChI=1S/C12H9F7O2/c1-6-3-4-8(7(2)5-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKey DQPWPUXNKXXYRT-UHFFFAOYSA-N
Mol Weight 318.19 g/mol
Molecular Formula C12H9F7O2
Exact Mass 318.049077 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DWs2YajqVia
Name 2,4-Dimethylphenyl heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.049076669 u
Formula C12H9F7O2
InChI InChI=1S/C12H9F7O2/c1-6-3-4-8(7(2)5-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKey DQPWPUXNKXXYRT-UHFFFAOYSA-N
Molecular Weight 318.191 g/mol
SMILES C1(=CC(=CC=C1OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934138