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Fumaric acid, 3,3-dimethylbut-2-yl propyl ester

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

Fumaric acid, 3,3-dimethylbut-2-yl propyl ester
SpectraBase Compound ID 954K3AwUoai
InChI InChI=1S/C13H22O4/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKey OWDRQADJYYYCLG-BQYQJAHWSA-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 5J6mLk2mKaS
Name Fumaric acid, 3,3-dimethylbut-2-yl propyl 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/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKey OWDRQADJYYYCLG-BQYQJAHWSA-N
Molecular Weight 242.315 g/mol
SMILES C(OC(C(C)(C)C)C)(\C=C\C(OCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95715