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Pentylone pent

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

Pentylone pent
SpectraBase Compound ID 1XfmpTVEAKB
InChI InChI=1S/C18H25NO4/c1-4-6-8-17(20)19(3)14(7-5-2)18(21)13-9-10-15-16(11-13)23-12-22-15/h9-11,14H,4-8,12H2,1-3H3
InChIKey RWCWXONFAGPWTR-UHFFFAOYSA-N
Mol Weight 319.4 g/mol
Molecular Formula C18H25NO4
Exact Mass 319.178358 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 43pHTG5hOUX
Name Pentylone pent
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 319.178358285 u
Formula C18H25NO4
InChI InChI=1S/C18H25NO4/c1-4-6-8-17(20)19(3)14(7-5-2)18(21)13-9-10-15-16(11-13)23-12-22-15/h9-11,14H,4-8,12H2,1-3H3
InChIKey RWCWXONFAGPWTR-UHFFFAOYSA-N
Molecular Weight 319.401 g/mol
SMILES C=1(C(C(N(C(CCCC)=O)C)CCC)=O)C=C2C(=CC1)OCO2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.96915