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N-Benzylbutylone

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

N-Benzylbutylone
SpectraBase Compound ID EmjPi1F7aFe
InChI InChI=1S/C19H21NO3/c1-3-16(20(2)12-14-7-5-4-6-8-14)19(21)15-9-10-17-18(11-15)23-13-22-17/h4-11,16H,3,12-13H2,1-2H3
InChIKey ZRVNWMIHEOOKFN-UHFFFAOYSA-N
Mol Weight 311.38 g/mol
Molecular Formula C19H21NO3
Exact Mass 311.152144 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7VQNefRRYKC
Name N-Benzylbutylone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 311.152143537 u
Formula C19H21NO3
InChI InChI=1S/C19H21NO3/c1-3-16(20(2)12-14-7-5-4-6-8-14)19(21)15-9-10-17-18(11-15)23-13-22-17/h4-11,16H,3,12-13H2,1-2H3
InChIKey ZRVNWMIHEOOKFN-UHFFFAOYSA-N
Molecular Weight 311.381 g/mol
SMILES C=1(C(C(N(CC=2C=CC=CC2)C)CC)=O)C=C2C(=CC1)OCO2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.931527