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2-Methylbenzhydrol, heptafluorobutyrate

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

2-Methylbenzhydrol, heptafluorobutyrate
SpectraBase Compound ID EbtqWHxYrX6
InChI InChI=1S/C18H13F7O2/c1-11-7-5-6-10-13(11)14(12-8-3-2-4-9-12)27-15(26)16(19,20)17(21,22)18(23,24)25/h2-10,14H,1H3
InChIKey WUUFFKQYHHYVOM-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 1u5Vejg9duG
Name 2-Methylbenzhydrol, 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/c1-11-7-5-6-10-13(11)14(12-8-3-2-4-9-12)27-15(26)16(19,20)17(21,22)18(23,24)25/h2-10,14H,1H3
InChIKey WUUFFKQYHHYVOM-UHFFFAOYSA-N
Molecular Weight 394.289 g/mol
SMILES C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)(C1=C(C)C=CC=C1)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.927935