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(4S,5R)-5-Acetoxy-4-methyl-decanenitrile

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

(4S,5R)-5-Acetoxy-4-methyl-decanenitrile
SpectraBase Compound ID IcdfNEPbsgG
InChI InChI=1S/C13H23NO2/c1-4-5-6-9-13(16-12(3)15)11(2)8-7-10-14/h11,13H,4-9H2,1-3H3/t11-,13+/m0/s1
InChIKey VBXPMEVFTZIEKS-WCQYABFASA-N
Mol Weight 225.33 g/mol
Molecular Formula C13H23NO2
Exact Mass 225.172879 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID As330oxTmu3
Name (4S,5R)-5-Acetoxy-4-methyl-decanenitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 225.172878983 u
Formula C13H23NO2
InChI InChI=1S/C13H23NO2/c1-4-5-6-9-13(16-12(3)15)11(2)8-7-10-14/h11,13H,4-9H2,1-3H3/t11-,13+/m0/s1
InChIKey VBXPMEVFTZIEKS-WCQYABFASA-N
Molecular Weight 225.332 g/mol
SMILES C(#N)CC[C@@]([C@](OC(=O)C)(CCCCC)[H])(C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.917197