| SpectraBase Compound ID | 2JJHvIXZ8HI |
|---|---|
| InChI | InChI=1S/C13H11Cl5O4/c1-4-21-11(19)13(2,3)12(20)22-10-8(17)6(15)5(14)7(16)9(10)18/h4H2,1-3H3 |
| InChIKey | BUDYUENCDUJLKS-UHFFFAOYSA-N |
| Mol Weight | 408.5 g/mol |
| Molecular Formula | C13H11Cl5O4 |
| Exact Mass | 405.909997 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IvLiYdEJXn7 |
|---|---|
| Name | Dimethylmalonic acid, ethyl pentachlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 405.909997330 u |
| Formula | C13H11Cl5O4 |
| InChI | InChI=1S/C13H11Cl5O4/c1-4-21-11(19)13(2,3)12(20)22-10-8(17)6(15)5(14)7(16)9(10)18/h4H2,1-3H3 |
| InChIKey | BUDYUENCDUJLKS-UHFFFAOYSA-N |
| Molecular Weight | 408.492 g/mol |
| SMILES | C1(=C(C(Cl)=C(C(=C1Cl)Cl)OC(C(C(OCC)=O)(C)C)=O)Cl)Cl |