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3-Phenylpropionic acid, 2-methylbutyl ester

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

3-Phenylpropionic acid, 2-methylbutyl ester
SpectraBase Compound ID 2ZJNXT2Vx2U
InChI InChI=1S/C14H20O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKey VZQROVHKJNZZDN-UHFFFAOYSA-N
Mol Weight 220.31 g/mol
Molecular Formula C14H20O2
Exact Mass 220.14633 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID H0OPwKnTxh6
Name 3-Phenylpropionic acid, 2-methylbutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 220.146329882 u
Formula C14H20O2
InChI InChI=1S/C14H20O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKey VZQROVHKJNZZDN-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C(CC1=CC=CC=C1)C(=O)OCC(CC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982976