| SpectraBase Compound ID | K32igHpiqfK |
|---|---|
| InChI | InChI=1S/C14H13Cl3O4/c1-8(2)7-20-12(18)3-4-13(19)21-14-10(16)5-9(15)6-11(14)17/h3-6,8H,7H2,1-2H3/b4-3+ |
| InChIKey | JJOFXKGOYZAVLR-ONEGZZNKSA-N |
| Mol Weight | 351.61 g/mol |
| Molecular Formula | C14H13Cl3O4 |
| Exact Mass | 349.987942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BhI3OZDgd5t |
|---|---|
| Name | Fumaric acid, isobutyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 349.987941995 u |
| Formula | C14H13Cl3O4 |
| InChI | InChI=1S/C14H13Cl3O4/c1-8(2)7-20-12(18)3-4-13(19)21-14-10(16)5-9(15)6-11(14)17/h3-6,8H,7H2,1-2H3/b4-3+ |
| InChIKey | JJOFXKGOYZAVLR-ONEGZZNKSA-N |
| Molecular Weight | 351.613 g/mol |
| SMILES | C(\C=C\C(OCC(C)C)=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)=O |