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3-Methyl-2-butenoic acid, 3-phenylpropyl ester

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

3-Methyl-2-butenoic acid, 3-phenylpropyl ester
SpectraBase Compound ID I5PmxwIqYLI
InChI InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKey SXBYOJZCRBEUTK-UHFFFAOYSA-N
Mol Weight 218.3 g/mol
Molecular Formula C14H18O2
Exact Mass 218.13068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Gaph1h6yjWo
Name 3-Methyl-2-butenoic acid, 3-phenylpropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 218.130679818 u
Formula C14H18O2
InChI InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKey SXBYOJZCRBEUTK-UHFFFAOYSA-N
Molecular Weight 218.296 g/mol
SMILES C1=CC=CC=C1CCCOC(=O)C=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934222