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p-(4-Heptylcyclohexyl)benzonitrile

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p-(4-Heptylcyclohexyl)benzonitrile
SpectraBase Compound ID G3jLbyyxXnY
InChI InChI=1S/C20H29N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h10-11,14-15,17,19H,2-9,12-13H2,1H3/t17-,19-
InChIKey NSGMZTNTQKRAFA-UAPYVXQJSA-N
Mol Weight 283.46 g/mol
Molecular Formula C20H29N
Exact Mass 283.23 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 340uAkfjKWM
Name p-(4-Heptylcyclohexyl)benzonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 283.229999938 u
Formula C20H29N
InChI InChI=1S/C20H29N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h10-11,14-15,17,19H,2-9,12-13H2,1H3/t17-,19-
InChIKey NSGMZTNTQKRAFA-UAPYVXQJSA-N
SMILES C1=C(C#N)C=CC([C@]2(CC[C@@](CC2)(CCCCCCC)[H])[H])=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.803691