| SpectraBase Compound ID | JuFIHg4Mrup |
|---|---|
| InChI | InChI=1S/C16H19Cl3O4/c1-10(2)9-22-14(20)5-3-4-6-15(21)23-11-7-12(17)16(19)13(18)8-11/h7-8,10H,3-6,9H2,1-2H3 |
| InChIKey | MWJQGLPLLVILPA-UHFFFAOYSA-N |
| Mol Weight | 381.68 g/mol |
| Molecular Formula | C16H19Cl3O4 |
| Exact Mass | 380.034892 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6AwmfxYoaT4 |
|---|---|
| Name | Adipic acid, isobutyl 3,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 380.034892188 u |
| Formula | C16H19Cl3O4 |
| InChI | InChI=1S/C16H19Cl3O4/c1-10(2)9-22-14(20)5-3-4-6-15(21)23-11-7-12(17)16(19)13(18)8-11/h7-8,10H,3-6,9H2,1-2H3 |
| InChIKey | MWJQGLPLLVILPA-UHFFFAOYSA-N |
| Molecular Weight | 381.683 g/mol |
| SMILES | C(CCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CC(OCC(C)C)=O |