SpectraBase Compound ID | wOqLREzxoU |
---|---|
InChI | InChI=1S/C10H14Cl2O4/c1-7(2)5-15-9(13)3-4-10(14)16-6-8(11)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+ |
InChIKey | IKJKPEUGXREZPB-ONEGZZNKSA-N |
Mol Weight | 269.12 g/mol |
Molecular Formula | C10H14Cl2O4 |
Exact Mass | 268.026914 g/mol |
SpectraBase Spectrum ID | JB4wWJ8M6ko |
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Name | Fumaric acid, 2,2-dichloroethyl isobutyl ester |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 268.026914327 u |
Formula | C10H14Cl2O4 |
InChI | InChI=1S/C10H14Cl2O4/c1-7(2)5-15-9(13)3-4-10(14)16-6-8(11)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+ |
InChIKey | IKJKPEUGXREZPB-ONEGZZNKSA-N |
SMILES | C(OCC(Cl)Cl)(\C=C\C(OCC(C)C)=O)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.880048 |