| SpectraBase Compound ID | JmkPgSYWGCz |
|---|---|
| InChI | InChI=1S/C20H27Cl3O4/c1-2-3-4-5-9-12-26-18(24)10-7-6-8-11-19(25)27-20-16(22)13-15(21)14-17(20)23/h13-14H,2-12H2,1H3 |
| InChIKey | OFOZOFFYHGBPGP-UHFFFAOYSA-N |
| Mol Weight | 437.79 g/mol |
| Molecular Formula | C20H27Cl3O4 |
| Exact Mass | 436.097492 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 84vv2fKfXna |
|---|---|
| Name | Pimelic acid, heptyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 436.097492445 u |
| Formula | C20H27Cl3O4 |
| InChI | InChI=1S/C20H27Cl3O4/c1-2-3-4-5-9-12-26-18(24)10-7-6-8-11-19(25)27-20-16(22)13-15(21)14-17(20)23/h13-14H,2-12H2,1H3 |
| InChIKey | OFOZOFFYHGBPGP-UHFFFAOYSA-N |
| Molecular Weight | 437.791 g/mol |
| SMILES | C(CCCC(OCCCCCCC)=O)CC(OC=1C(=CC(=CC1Cl)Cl)Cl)=O |