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Phenylbutyric acid, pfb

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

Phenylbutyric acid, pfb
SpectraBase Compound ID 9cm5ZkW6sH1
InChI InChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey GTAXCXDMOWGOOO-UHFFFAOYSA-N
Mol Weight 344.28 g/mol
Molecular Formula C17H13F5O2
Exact Mass 344.08357 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1vPHmG12hm8
Name Phenylbutyric acid, pfb
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 344.083570472 u
Formula C17H13F5O2
InChI InChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey GTAXCXDMOWGOOO-UHFFFAOYSA-N
Molecular Weight 344.281 g/mol
SMILES C1=CC(=CC=C1)CCCC(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.841337