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4-oxo-4-Phenylbutyric acid, butyl ester

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

4-oxo-4-Phenylbutyric acid, butyl ester
SpectraBase Compound ID LswH5CjMJmL
InChI InChI=1S/C14H18O3/c1-2-3-11-17-14(16)10-9-13(15)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKey AGWBSBAKSDAOBZ-UHFFFAOYSA-N
Mol Weight 234.29 g/mol
Molecular Formula C14H18O3
Exact Mass 234.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BYBp4ZkObXJ
Name 4-oxo-4-Phenylbutyric acid, butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.125594437 u
Formula C14H18O3
InChI InChI=1S/C14H18O3/c1-2-3-11-17-14(16)10-9-13(15)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKey AGWBSBAKSDAOBZ-UHFFFAOYSA-N
Molecular Weight 234.295 g/mol
SMILES C(C(OCCCC)=O)CC(C=1C=CC=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.823691