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Fumaric acid, 4-methylpent-2-yl octyl ester

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Fumaric acid, 4-methylpent-2-yl octyl ester
SpectraBase Compound ID I40mDdBlYj
InChI InChI=1S/C18H32O4/c1-5-6-7-8-9-10-13-21-17(19)11-12-18(20)22-16(4)14-15(2)3/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11+
InChIKey MJKHWTYCWXBKBD-VAWYXSNFSA-N
Mol Weight 312.5 g/mol
Molecular Formula C18H32O4
Exact Mass 312.23006 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JfB25PLpFP1
Name Fumaric acid, 4-methylpent-2-yl octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.230059506 u
Formula C18H32O4
InChI InChI=1S/C18H32O4/c1-5-6-7-8-9-10-13-21-17(19)11-12-18(20)22-16(4)14-15(2)3/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11+
InChIKey MJKHWTYCWXBKBD-VAWYXSNFSA-N
Molecular Weight 312.450 g/mol
SMILES C(OC(C)CC(C)C)(\C=C\C(OCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.884658