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Methyl (S,S)-4-cyano-3-methyltridecanoate

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

Methyl (S,S)-4-cyano-3-methyltridecanoate
SpectraBase Compound ID xjDiYnavMj
InChI InChI=1S/C16H29NO2/c1-4-5-6-7-8-9-10-11-15(13-17)14(2)12-16(18)19-3/h14-15H,4-12H2,1-3H3/t14-,15+/m0/s1
InChIKey YAIHEHOVCJSIGZ-LSDHHAIUSA-N
Mol Weight 267.41 g/mol
Molecular Formula C16H29NO2
Exact Mass 267.219829 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 393I8Ml4C3F
Name Methyl (S,S)-4-cyano-3-methyltridecanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 267.219829176 u
Formula C16H29NO2
InChI InChI=1S/C16H29NO2/c1-4-5-6-7-8-9-10-11-15(13-17)14(2)12-16(18)19-3/h14-15H,4-12H2,1-3H3/t14-,15+/m0/s1
InChIKey YAIHEHOVCJSIGZ-LSDHHAIUSA-N
Molecular Weight 267.413 g/mol
SMILES C(#N)[C@]([C@](CC(=O)OC)(C)[H])(CCCCCCCCC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.94847