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.alpha.-Cyano.alpha.-ethyl-1-cyclohexene-1-acetic acid, ethyl ester

View entire compound with spectra: 3 NMR, 2 FTIR, and 1 Raman

.alpha.-Cyano.alpha.-ethyl-1-cyclohexene-1-acetic acid, ethyl ester
SpectraBase Compound ID 1Vrup8CWGIn
InChI InChI=1S/C13H19NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h8H,3-7,9H2,1-2H3
InChIKey FZEJSHBZNNNLCB-UHFFFAOYSA-N
Mol Weight 221.3 g/mol
Molecular Formula C13H19NO2
Exact Mass 221.141579 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 26GGmHFlPtU
Name alpha-Cyano-alpha-ethyl-1-cyclohexene-1-acetic acid, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 221.141578854 u
Formula C13H19NO2
InChI InChI=1S/C13H19NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h8H,3-7,9H2,1-2H3
InChIKey FZEJSHBZNNNLCB-UHFFFAOYSA-N
Molecular Weight 221.300 g/mol
SMILES C1C(=CCCC1)C(C(OCC)=O)(CC)C#N
Spectrum/Structure Validation Score (Raman) 0.944243