| SpectraBase Compound ID | iXZ9gSEKVd |
|---|---|
| InChI | InChI=1S/C16H18Cl4O4/c1-2-3-8-23-12(21)6-4-5-7-13(22)24-16-14(19)10(17)9-11(18)15(16)20/h9H,2-8H2,1H3 |
| InChIKey | WZENYQKZBDNCCB-UHFFFAOYSA-N |
| Mol Weight | 416.1 g/mol |
| Molecular Formula | C16H18Cl4O4 |
| Exact Mass | 413.99592 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AQsYHOYoxQv |
|---|---|
| Name | Adipic acid, butyl 2,3,5,6-tetrachlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 413.995919856 u |
| Formula | C16H18Cl4O4 |
| InChI | InChI=1S/C16H18Cl4O4/c1-2-3-8-23-12(21)6-4-5-7-13(22)24-16-14(19)10(17)9-11(18)15(16)20/h9H,2-8H2,1H3 |
| InChIKey | WZENYQKZBDNCCB-UHFFFAOYSA-N |
| Molecular Weight | 416.128 g/mol |
| SMILES | C(CCCC(OC1=C(C(=CC(=C1Cl)Cl)Cl)Cl)=O)C(OCCCC)=O |