| SpectraBase Compound ID | 8FEkKEeG4GL |
|---|---|
| InChI | InChI=1S/C18H23Cl3O4/c1-2-3-4-7-12-24-15(22)8-5-6-9-16(23)25-18-14(20)11-10-13(19)17(18)21/h10-11H,2-9,12H2,1H3 |
| InChIKey | NAPOBLWQTBMNMI-UHFFFAOYSA-N |
| Mol Weight | 409.74 g/mol |
| Molecular Formula | C18H23Cl3O4 |
| Exact Mass | 408.066192 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 78Eco5oyfXN |
|---|---|
| Name | Adipic acid, hexyl 2,3,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.066192317 u |
| Formula | C18H23Cl3O4 |
| InChI | InChI=1S/C18H23Cl3O4/c1-2-3-4-7-12-24-15(22)8-5-6-9-16(23)25-18-14(20)11-10-13(19)17(18)21/h10-11H,2-9,12H2,1H3 |
| InChIKey | NAPOBLWQTBMNMI-UHFFFAOYSA-N |
| Molecular Weight | 409.737 g/mol |
| SMILES | C(CCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)C(OCCCCCC)=O |