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Fumaric acid, hexyl hex-4-yn-3-yl ester

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

Fumaric acid, hexyl hex-4-yn-3-yl ester
SpectraBase Compound ID 6R0DyxscXAy
InChI InChI=1S/C16H24O4/c1-4-7-8-9-13-19-15(17)11-12-16(18)20-14(6-3)10-5-2/h11-12,14H,4,6-9,13H2,1-3H3/b12-11+
InChIKey UJMVZDBZFLMZEF-VAWYXSNFSA-N
Mol Weight 280.36 g/mol
Molecular Formula C16H24O4
Exact Mass 280.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3MLOGmNtXym
Name Fumaric acid, hexyl 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 280.167459249 u
Formula C16H24O4
InChI InChI=1S/C16H24O4/c1-4-7-8-9-13-19-15(17)11-12-16(18)20-14(6-3)10-5-2/h11-12,14H,4,6-9,13H2,1-3H3/b12-11+
InChIKey UJMVZDBZFLMZEF-VAWYXSNFSA-N
SMILES C(\C=C\C(OCCCCCC)=O)(OC(C#CC)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.829454