| SpectraBase Compound ID | GPVc8C6fD4U |
|---|---|
| InChI | InChI=1S/C17H19Cl3O4/c1-2-3-4-5-6-9-23-15(21)7-8-16(22)24-17-13(19)10-12(18)11-14(17)20/h7-8,10-11H,2-6,9H2,1H3/b8-7+ |
| InChIKey | OGEQKOYZNQRTMW-BQYQJAHWSA-N |
| Mol Weight | 393.69 g/mol |
| Molecular Formula | C17H19Cl3O4 |
| Exact Mass | 392.034892 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fn84LJJCsdy |
|---|---|
| Name | Fumaric acid, heptyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 392.034892188 u |
| Formula | C17H19Cl3O4 |
| InChI | InChI=1S/C17H19Cl3O4/c1-2-3-4-5-6-9-23-15(21)7-8-16(22)24-17-13(19)10-12(18)11-14(17)20/h7-8,10-11H,2-6,9H2,1H3/b8-7+ |
| InChIKey | OGEQKOYZNQRTMW-BQYQJAHWSA-N |
| Molecular Weight | 393.694 g/mol |
| SMILES | C(\C=C\C(OCCCCCCC)=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)=O |