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Butyric acid, 2-phenyl-, hex-4-yn-3-yl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Butyric acid, 2-phenyl-, hex-4-yn-3-yl ester
SpectraBase Compound ID COFVGd5anVl
InChI InChI=1S/C16H20O2/c1-4-10-14(5-2)18-16(17)15(6-3)13-11-8-7-9-12-13/h7-9,11-12,14-15H,5-6H2,1-3H3
InChIKey MVHOLHOUPNQQIJ-UHFFFAOYSA-N
Mol Weight 244.33 g/mol
Molecular Formula C16H20O2
Exact Mass 244.14633 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 94fbWlLF8Hz
Name Butyric acid, 2-phenyl-, hex-4-yn-3-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 244.146329882 u
Formula C16H20O2
InChI InChI=1S/C16H20O2/c1-4-10-14(5-2)18-16(17)15(6-3)13-11-8-7-9-12-13/h7-9,11-12,14-15H,5-6H2,1-3H3
InChIKey MVHOLHOUPNQQIJ-UHFFFAOYSA-N
Molecular Weight 244.334 g/mol
SMILES C(C(C(OC(CC)C#CC)=O)C1=CC=CC=C1)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932892