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Fumaric acid, neopentyl propyl ester

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

Fumaric acid, neopentyl propyl ester
SpectraBase Compound ID 63o3r4nHSep
InChI InChI=1S/C12H20O4/c1-5-8-15-10(13)6-7-11(14)16-9-12(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKey JHQRAHAHOQZSIF-VOTSOKGWSA-N
Mol Weight 228.29 g/mol
Molecular Formula C12H20O4
Exact Mass 228.136159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Jn3V0e836qB
Name Fumaric acid, neopentyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 228.136159120 u
Formula C12H20O4
InChI InChI=1S/C12H20O4/c1-5-8-15-10(13)6-7-11(14)16-9-12(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKey JHQRAHAHOQZSIF-VOTSOKGWSA-N
Molecular Weight 228.288 g/mol
SMILES CCCOC(\C=C\C(OCC(C)(C)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.983395