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4-Phenylbutyric acid, 2,2,2-trifluoroethyl ester

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

4-Phenylbutyric acid, 2,2,2-trifluoroethyl ester
SpectraBase Compound ID 8sxEn2aKafD
InChI InChI=1S/C12H13F3O2/c13-12(14,15)9-17-11(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey MZEGABUAKGHIPW-UHFFFAOYSA-N
Mol Weight 246.23 g/mol
Molecular Formula C12H13F3O2
Exact Mass 246.086764 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3brdyQgqBXM
Name 4-Phenylbutyric acid, 2,2,2-trifluoroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 246.086764146 u
Formula C12H13F3O2
InChI InChI=1S/C12H13F3O2/c13-12(14,15)9-17-11(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey MZEGABUAKGHIPW-UHFFFAOYSA-N
Molecular Weight 246.229 g/mol
SMILES C1=CC(=CC=C1)CCCC(=O)OCC(F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.981306