| SpectraBase Compound ID | IaLbqfycruB |
|---|---|
| InChI | InChI=1S/C20H27Cl3O4/c1-2-3-12-26-19(24)10-8-6-4-5-7-9-11-20(25)27-18-14-16(22)15(21)13-17(18)23/h13-14H,2-12H2,1H3 |
| InChIKey | WFELTZRCEYPOCC-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 | H2n1JZHnABH |
|---|---|
| Name | Sebacic acid, butyl 2,4,5-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/c1-2-3-12-26-19(24)10-8-6-4-5-7-9-11-20(25)27-18-14-16(22)15(21)13-17(18)23/h13-14H,2-12H2,1H3 |
| InChIKey | WFELTZRCEYPOCC-UHFFFAOYSA-N |
| Molecular Weight | 437.791 g/mol |
| SMILES | C(CCCCC(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O)CCCC(OCCCC)=O |