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Cyclododecanecarboxylic acid, 1-(2-cyanoethyl)-2-oxo-, methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Cyclododecanecarboxylic acid, 1-(2-cyanoethyl)-2-oxo-, methyl ester
SpectraBase Compound ID fM5uhFytf8
InChI InChI=1S/C17H27NO3/c1-21-16(20)17(13-10-14-18)12-9-7-5-3-2-4-6-8-11-15(17)19/h2-13H2,1H3
InChIKey SFNPIWLAEBCNFJ-UHFFFAOYSA-N
Mol Weight 293.41 g/mol
Molecular Formula C17H27NO3
Exact Mass 293.199094 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 95QzGXTYXAp
Name Cyclododecanecarboxylic acid, 1-(2-cyanoethyl)-2-oxo-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 293.199093730 u
Formula C17H27NO3
InChI InChI=1S/C17H27NO3/c1-21-16(20)17(13-10-14-18)12-9-7-5-3-2-4-6-8-11-15(17)19/h2-13H2,1H3
InChIKey SFNPIWLAEBCNFJ-UHFFFAOYSA-N
Molecular Weight 293.407 g/mol
SMILES C1(C(=O)OC)(C(=O)CCCCCCCCCC1)CCC#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.801529