| SpectraBase Compound ID | JyGUG7039pD |
|---|---|
| InChI | InChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-10-13-27-20(25)11-8-9-12-21(26)28-19-15-17(23)16(22)14-18(19)24/h14-15H,2-13H2,1H3 |
| InChIKey | DMIFLHHRSZVVIK-UHFFFAOYSA-N |
| Mol Weight | 451.82 g/mol |
| Molecular Formula | C21H29Cl3O4 |
| Exact Mass | 450.113143 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5unNcTWeXF2 |
|---|---|
| Name | Adipic acid, nonyl 2,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.113142510 u |
| Formula | C21H29Cl3O4 |
| InChI | InChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-10-13-27-20(25)11-8-9-12-21(26)28-19-15-17(23)16(22)14-18(19)24/h14-15H,2-13H2,1H3 |
| InChIKey | DMIFLHHRSZVVIK-UHFFFAOYSA-N |
| Molecular Weight | 451.818 g/mol |
| SMILES | C(CCC(OC1=CC(=C(C=C1Cl)Cl)Cl)=O)CC(OCCCCCCCCC)=O |