| SpectraBase Compound ID | 1DHnAajNnLx |
|---|---|
| InChI | InChI=1S/C16H19Cl3O4/c1-2-8-22-14(20)6-4-3-5-7-15(21)23-16-12(18)9-11(17)10-13(16)19/h9-10H,2-8H2,1H3 |
| InChIKey | OPMGYCZGBAKKHO-UHFFFAOYSA-N |
| Mol Weight | 381.68 g/mol |
| Molecular Formula | C16H19Cl3O4 |
| Exact Mass | 380.034892 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | C2UoX0pSpvH |
|---|---|
| Name | Pimelic acid, propyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 380.034892188 u |
| Formula | C16H19Cl3O4 |
| InChI | InChI=1S/C16H19Cl3O4/c1-2-8-22-14(20)6-4-3-5-7-15(21)23-16-12(18)9-11(17)10-13(16)19/h9-10H,2-8H2,1H3 |
| InChIKey | OPMGYCZGBAKKHO-UHFFFAOYSA-N |
| Molecular Weight | 381.683 g/mol |
| SMILES | C(CCCC(OCCC)=O)CC(OC=1C(=CC(=CC1Cl)Cl)Cl)=O |