| SpectraBase Compound ID | 1kMQ8WOYBTT |
|---|---|
| InChI | InChI=1S/C18H23Cl3O4/c1-4-5-6-7-8-9-24-16(22)18(2,3)17(23)25-14-11-12(19)10-13(20)15(14)21/h10-11H,4-9H2,1-3H3 |
| InChIKey | UBQBCCNUVRRNBT-UHFFFAOYSA-N |
| Mol Weight | 409.74 g/mol |
| Molecular Formula | C18H23Cl3O4 |
| Exact Mass | 408.066192 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BrI83HN8o7T |
|---|---|
| Name | Dimethylmalonic acid, heptyl 2,3,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.066192317 u |
| Formula | C18H23Cl3O4 |
| InChI | InChI=1S/C18H23Cl3O4/c1-4-5-6-7-8-9-24-16(22)18(2,3)17(23)25-14-11-12(19)10-13(20)15(14)21/h10-11H,4-9H2,1-3H3 |
| InChIKey | UBQBCCNUVRRNBT-UHFFFAOYSA-N |
| Molecular Weight | 409.737 g/mol |
| SMILES | CCCCCCCOC(C(C(OC1=CC(=CC(=C1Cl)Cl)Cl)=O)(C)C)=O |