| SpectraBase Compound ID | 8QY1dnclQrO |
|---|---|
| InChI | InChI=1S/C16H18Cl2O4/c1-11(2)4-3-9-21-15(19)7-8-16(20)22-12-5-6-13(17)14(18)10-12/h5-8,10-11H,3-4,9H2,1-2H3/b8-7+ |
| InChIKey | VXPYMVIQHKJYGD-BQYQJAHWSA-N |
| Mol Weight | 345.22 g/mol |
| Molecular Formula | C16H18Cl2O4 |
| Exact Mass | 344.058214 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K0gWBoYpVIX |
|---|---|
| Name | Fumaric acid, 3,4-dichlorophenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.058214456 u |
| Formula | C16H18Cl2O4 |
| InChI | InChI=1S/C16H18Cl2O4/c1-11(2)4-3-9-21-15(19)7-8-16(20)22-12-5-6-13(17)14(18)10-12/h5-8,10-11H,3-4,9H2,1-2H3/b8-7+ |
| InChIKey | VXPYMVIQHKJYGD-BQYQJAHWSA-N |
| Molecular Weight | 345.222 g/mol |
| SMILES | CC(C)CCCOC(\C=C\C(OC1=CC(=C(C=C1)Cl)Cl)=O)=O |