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2-Benzyl-4-methylphenol, heptafluorobutyrate

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

2-Benzyl-4-methylphenol, heptafluorobutyrate
SpectraBase Compound ID EpFz9UeawMG
InChI InChI=1S/C18H13F7O2/c1-11-7-8-14(13(9-11)10-12-5-3-2-4-6-12)27-15(26)16(19,20)17(21,22)18(23,24)25/h2-9H,10H2,1H3
InChIKey LYDCWHNUWJGRPB-UHFFFAOYSA-N
Mol Weight 394.29 g/mol
Molecular Formula C18H13F7O2
Exact Mass 394.080377 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CjDPtzbRnEb
Name 2-Benzyl-4-methylphenol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 394.080376798 u
Formula C18H13F7O2
InChI InChI=1S/C18H13F7O2/c1-11-7-8-14(13(9-11)10-12-5-3-2-4-6-12)27-15(26)16(19,20)17(21,22)18(23,24)25/h2-9H,10H2,1H3
InChIKey LYDCWHNUWJGRPB-UHFFFAOYSA-N
Molecular Weight 394.289 g/mol
SMILES C1(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=C(C=C(C=C1)C)CC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.896714