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4-(5'.alpha.-Cyano-1'.beta.,7'.beta.-dimethyl-3'-oxo-2'-oxabicyclo[2.2.1]hept-4'.beta.-yl)-4-methylpentanoic acid methyl ester

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

4-(5'.alpha.-Cyano-1'.beta.,7'.beta.-dimethyl-3'-oxo-2'-oxabicyclo[2.2.1]hept-4'.beta.-yl)-4-methylpentanoic acid methyl ester
SpectraBase Compound ID CFQQ7thyJW0
InChI InChI=1S/C16H23NO4/c1-10-15(4)8-11(9-17)16(10,13(19)21-15)14(2,3)7-6-12(18)20-5/h10-11H,6-8H2,1-5H3/t10-,11+,15-,16+/m0/s1
InChIKey FMNUAMNFVQYKFI-KTQGLZRJSA-N
Mol Weight 293.36 g/mol
Molecular Formula C16H23NO4
Exact Mass 293.162708 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9GS2aVnRGjd
Name 4-(5'.alpha.-Cyano-1'.beta.,7'.beta.-dimethyl-3'-oxo-2'-oxabicyclo[2.2.1]hept-4'.beta.-yl)-4-methylpentanoic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 293.162708221 u
Formula C16H23NO4
InChI InChI=1S/C16H23NO4/c1-10-15(4)8-11(9-17)16(10,13(19)21-15)14(2,3)7-6-12(18)20-5/h10-11H,6-8H2,1-5H3/t10-,11+,15-,16+/m0/s1
InChIKey FMNUAMNFVQYKFI-KTQGLZRJSA-N
SMILES [C@]12(C(O[C@@]([C@@]2(C)[H])(C)C[C@@]1(C#N)[H])=O)C(CCC(=O)OC)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.990386