| SpectraBase Compound ID | IhNrXonVuGe |
|---|---|
| InChI | InChI=1S/C20H27Cl3O4/c1-2-3-12-26-18(24)10-8-6-4-5-7-9-11-19(25)27-20-16(22)13-15(21)14-17(20)23/h13-14H,2-12H2,1H3 |
| InChIKey | MNNNNVRBLUWYTQ-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 | 2wuDTp8qkts |
|---|---|
| Name | Sebacic acid, butyl 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/c1-2-3-12-26-18(24)10-8-6-4-5-7-9-11-19(25)27-20-16(22)13-15(21)14-17(20)23/h13-14H,2-12H2,1H3 |
| InChIKey | MNNNNVRBLUWYTQ-UHFFFAOYSA-N |
| Molecular Weight | 437.791 g/mol |
| SMILES | C(C(OC1=C(C=C(C=C1Cl)Cl)Cl)=O)CCCCCCCC(OCCCC)=O |