| SpectraBase Compound ID | EkdtAC5y4ed |
|---|---|
| InChI | InChI=1S/C17H21Cl3O4/c1-4-7-8-23-15(21)17(5-2,6-3)16(22)24-14-10-12(19)11(18)9-13(14)20/h9-10H,4-8H2,1-3H3 |
| InChIKey | VFXIJWWKKCWRON-UHFFFAOYSA-N |
| Mol Weight | 395.71 g/mol |
| Molecular Formula | C17H21Cl3O4 |
| Exact Mass | 394.050542 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AD4oRZobrPb |
|---|---|
| Name | Diethylmalonic acid, butyl 2,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 394.050542252 u |
| Formula | C17H21Cl3O4 |
| InChI | InChI=1S/C17H21Cl3O4/c1-4-7-8-23-15(21)17(5-2,6-3)16(22)24-14-10-12(19)11(18)9-13(14)20/h9-10H,4-8H2,1-3H3 |
| InChIKey | VFXIJWWKKCWRON-UHFFFAOYSA-N |
| Molecular Weight | 395.710 g/mol |
| SMILES | C(C(C(OCCCC)=O)(C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O)CC)C |