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Fumaric acid, hexyl 3-phenylpropyl ester

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

Fumaric acid, hexyl 3-phenylpropyl ester
SpectraBase Compound ID 6h5SqhAinv7
InChI InChI=1S/C19H26O4/c1-2-3-4-8-15-22-18(20)13-14-19(21)23-16-9-12-17-10-6-5-7-11-17/h5-7,10-11,13-14H,2-4,8-9,12,15-16H2,1H3/b14-13+
InChIKey TZTHAPBRBWRQIF-BUHFOSPRSA-N
Mol Weight 318.41 g/mol
Molecular Formula C19H26O4
Exact Mass 318.183109 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 70RUnw4qQe2
Name Fumaric acid, hexyl 3-phenylpropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.183109313 u
Formula C19H26O4
InChI InChI=1S/C19H26O4/c1-2-3-4-8-15-22-18(20)13-14-19(21)23-16-9-12-17-10-6-5-7-11-17/h5-7,10-11,13-14H,2-4,8-9,12,15-16H2,1H3/b14-13+
InChIKey TZTHAPBRBWRQIF-BUHFOSPRSA-N
Molecular Weight 318.413 g/mol
SMILES C(\C=C\C(OCCCC1=CC=CC=C1)=O)(OCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.852796