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4'-Butyrylbenzo-15-crown-5

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

4'-Butyrylbenzo-15-crown-5
SpectraBase Compound ID 1mSSDTWZLwW
InChI InChI=1S/C20H30O7/c1-2-3-20(21)27-18-6-4-17(5-7-18)19-16-25-13-12-23-9-8-22-10-11-24-14-15-26-19/h4-7,19H,2-3,8-16H2,1H3
InChIKey LNUTZTRMVKKOKX-UHFFFAOYSA-N
Mol Weight 382.45 g/mol
Molecular Formula C20H30O7
Exact Mass 382.199153 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GIvHsBpy7bA
Name 4'-Butyrylbenzo-15-crown-5
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 382.199153299 u
Formula C20H30O7
InChI InChI=1S/C20H30O7/c1-2-3-20(21)27-18-6-4-17(5-7-18)19-16-25-13-12-23-9-8-22-10-11-24-14-15-26-19/h4-7,19H,2-3,8-16H2,1H3
InChIKey LNUTZTRMVKKOKX-UHFFFAOYSA-N
Molecular Weight 382.453 g/mol
SMILES C(OC1=CC=C(C=C1)C1OCCOCCOCCOCCOC1)(=O)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.870728