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Fumaric acid, nonyl 3-pentyl ester

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

Fumaric acid, nonyl 3-pentyl ester
SpectraBase Compound ID 5fWcUOZTlwN
InChI InChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-15-21-17(19)13-14-18(20)22-16(5-2)6-3/h13-14,16H,4-12,15H2,1-3H3/b14-13+
InChIKey NSJGNBRGVMMLHE-BUHFOSPRSA-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 8Lx5qZvULr3
Name Fumaric acid, nonyl 3-pentyl 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/c1-4-7-8-9-10-11-12-15-21-17(19)13-14-18(20)22-16(5-2)6-3/h13-14,16H,4-12,15H2,1-3H3/b14-13+
InChIKey NSJGNBRGVMMLHE-BUHFOSPRSA-N
Molecular Weight 312.450 g/mol
SMILES C(\C=C\C(OCCCCCCCCC)=O)(OC(CC)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.864694