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5-Methyl-2-hexanol, heptafluorobutyrate

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

5-Methyl-2-hexanol, heptafluorobutyrate
SpectraBase Compound ID 6xhbZ5xixgY
InChI InChI=1S/C11H15F7O2/c1-6(2)4-5-7(3)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,4-5H2,1-3H3
InChIKey BBNCDVNFCTXLLD-UHFFFAOYSA-N
Mol Weight 312.23 g/mol
Molecular Formula C11H15F7O2
Exact Mass 312.096027 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7x3SxjRcxnd
Name 5-Methyl-2-hexanol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.096026862 u
Formula C11H15F7O2
InChI InChI=1S/C11H15F7O2/c1-6(2)4-5-7(3)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,4-5H2,1-3H3
InChIKey BBNCDVNFCTXLLD-UHFFFAOYSA-N
Molecular Weight 312.228 g/mol
SMILES CC(CCC(C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.883983