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Fumaric acid, butyl 2-pentyl ester

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Fumaric acid, butyl 2-pentyl ester
SpectraBase Compound ID 2EP8fzTk7W0
InChI InChI=1S/C13H22O4/c1-4-6-10-16-12(14)8-9-13(15)17-11(3)7-5-2/h8-9,11H,4-7,10H2,1-3H3/b9-8+
InChIKey PEASCIXEMSSVSN-CMDGGOBGSA-N
Mol Weight 242.31 g/mol
Molecular Formula C13H22O4
Exact Mass 242.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7kYpRoiOWSb
Name Fumaric acid, butyl 2-pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.151809184 u
Formula C13H22O4
InChI InChI=1S/C13H22O4/c1-4-6-10-16-12(14)8-9-13(15)17-11(3)7-5-2/h8-9,11H,4-7,10H2,1-3H3/b9-8+
InChIKey PEASCIXEMSSVSN-CMDGGOBGSA-N
Molecular Weight 242.315 g/mol
SMILES C(\C=C\C(OCCCC)=O)(OC(CCC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.984871