| SpectraBase Compound ID | A4C7iDbmmJC |
|---|---|
| InChI | InChI=1S/C20H27Cl3O4/c1-2-3-4-5-6-9-12-26-18(24)10-7-8-11-19(25)27-17-14-15(21)13-16(22)20(17)23/h13-14H,2-12H2,1H3 |
| InChIKey | VMUYRWMJDMJCIE-UHFFFAOYSA-N |
| Mol Weight | 437.79 g/mol |
| Molecular Formula | C20H27Cl3O4 |
| Exact Mass | 436.097492 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JbJY4eo60uy |
|---|---|
| Name | Adipic acid, octyl 2,3,5-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/c1-2-3-4-5-6-9-12-26-18(24)10-7-8-11-19(25)27-17-14-15(21)13-16(22)20(17)23/h13-14H,2-12H2,1H3 |
| InChIKey | VMUYRWMJDMJCIE-UHFFFAOYSA-N |
| Molecular Weight | 437.791 g/mol |
| SMILES | C(CCCC(OC1=CC(=CC(=C1Cl)Cl)Cl)=O)C(OCCCCCCCC)=O |