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N-Hexylbutylone

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

N-Hexylbutylone
SpectraBase Compound ID BigfOUVdoMf
InChI InChI=1S/C18H27NO3/c1-4-6-7-8-11-19(3)15(5-2)18(20)14-9-10-16-17(12-14)22-13-21-16/h9-10,12,15H,4-8,11,13H2,1-3H3
InChIKey NPDDFQUHWMAFOI-UHFFFAOYSA-N
Mol Weight 305.42 g/mol
Molecular Formula C18H27NO3
Exact Mass 305.199094 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ISredPxSOm4
Name N-Hexylbutylone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 305.199093730 u
Formula C18H27NO3
InChI InChI=1S/C18H27NO3/c1-4-6-7-8-11-19(3)15(5-2)18(20)14-9-10-16-17(12-14)22-13-21-16/h9-10,12,15H,4-8,11,13H2,1-3H3
InChIKey NPDDFQUHWMAFOI-UHFFFAOYSA-N
Molecular Weight 305.418 g/mol
SMILES C=1(C(C(N(CCCCCC)C)CC)=O)C=C2C(=CC1)OCO2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.806145