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2-Isopropyl-1H-azepine-1-carboxylic acid, ethyl ester

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

2-Isopropyl-1H-azepine-1-carboxylic acid, ethyl ester
SpectraBase Compound ID 7DX9WKU6maG
InChI InChI=1S/C12H17NO2/c1-4-15-12(14)13-9-7-5-6-8-11(13)10(2)3/h5-10H,4H2,1-3H3
InChIKey ASJYQUIFVHOVMU-UHFFFAOYSA-N
Mol Weight 207.27 g/mol
Molecular Formula C12H17NO2
Exact Mass 207.125929 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID ELLvKgPl4T7
Name 2-Isopropyl-1H-azepine-1-carboxylic acid, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 207.125928789 u
Formula C12H17NO2
InChI InChI=1S/C12H17NO2/c1-4-15-12(14)13-9-7-5-6-8-11(13)10(2)3/h5-10H,4H2,1-3H3
InChIKey ASJYQUIFVHOVMU-UHFFFAOYSA-N
Molecular Weight 207.273 g/mol
SMILES C1=CC=C(N(C=C1)C(=O)OCC)C(C)C
Spectrum/Structure Validation Score (Raman) 0.906197