| SpectraBase Compound ID | 5PtqM0TEfVU |
|---|---|
| InChI | InChI=1S/C17H20Cl2O4/c1-3-4-5-6-12(2)22-16(20)9-10-17(21)23-15-8-7-13(18)11-14(15)19/h7-12H,3-6H2,1-2H3/b10-9+ |
| InChIKey | JYGJSCUSGPQLPQ-MDZDMXLPSA-N |
| Mol Weight | 359.25 g/mol |
| Molecular Formula | C17H20Cl2O4 |
| Exact Mass | 358.073865 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GinBfbVNvxx |
|---|---|
| Name | Fumaric acid, 2,4-dichlorophenyl hept-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.073864520 u |
| Formula | C17H20Cl2O4 |
| InChI | InChI=1S/C17H20Cl2O4/c1-3-4-5-6-12(2)22-16(20)9-10-17(21)23-15-8-7-13(18)11-14(15)19/h7-12H,3-6H2,1-2H3/b10-9+ |
| InChIKey | JYGJSCUSGPQLPQ-MDZDMXLPSA-N |
| Molecular Weight | 359.249 g/mol |
| SMILES | C(\C=C\C(OC(C)CCCCC)=O)(OC1=C(C=C(C=C1)Cl)Cl)=O |