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

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Fumaric acid, hex-4-yn-3-yl isohexyl ester
SpectraBase Compound ID 1UuiHQsAhhq
InChI InChI=1S/C16H24O4/c1-5-8-14(6-2)20-16(18)11-10-15(17)19-12-7-9-13(3)4/h10-11,13-14H,6-7,9,12H2,1-4H3/b11-10+
InChIKey NYOLXGUJVVOWTR-ZHACJKMWSA-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 EUvOWJcAr7G
Name Fumaric acid, hex-4-yn-3-yl isohexyl 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/c1-5-8-14(6-2)20-16(18)11-10-15(17)19-12-7-9-13(3)4/h10-11,13-14H,6-7,9,12H2,1-4H3/b11-10+
InChIKey NYOLXGUJVVOWTR-ZHACJKMWSA-N
SMILES C(\C=C\C(OCCCC(C)C)=O)(OC(C#CC)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.85946