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1,2-Propanediol, bis(heptafluorobutyrate)

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

1,2-Propanediol, bis(heptafluorobutyrate)
SpectraBase Compound ID 9BjmI3twENy
InChI InChI=1S/C11H6F14O4/c1-3(29-5(27)7(14,15)9(18,19)11(23,24)25)2-28-4(26)6(12,13)8(16,17)10(20,21)22/h3H,2H2,1H3
InChIKey MCZXUJJEJUJKKZ-UHFFFAOYSA-N
Mol Weight 468.14 g/mol
Molecular Formula C11H6F14O4
Exact Mass 468.004253 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EuzNjNTJhIY
Name 1,2-Propanediol, bis(heptafluorobutyrate)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 468.004252951 u
Formula C11H6F14O4
InChI InChI=1S/C11H6F14O4/c1-3(29-5(27)7(14,15)9(18,19)11(23,24)25)2-28-4(26)6(12,13)8(16,17)10(20,21)22/h3H,2H2,1H3
InChIKey MCZXUJJEJUJKKZ-UHFFFAOYSA-N
Molecular Weight 468.143 g/mol
SMILES CC(COC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.925008