| SpectraBase Compound ID | KaurKvAHK59 |
|---|---|
| InChI | InChI=1S/C18H23Cl3O4/c1-12(2)6-5-9-24-16(22)7-3-4-8-17(23)25-13-10-14(19)18(21)15(20)11-13/h10-12H,3-9H2,1-2H3 |
| InChIKey | MWLCMOQOSODIIT-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 | B78rgdkmJjW |
|---|---|
| Name | Adipic acid, isohexyl 3,4,5-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/c1-12(2)6-5-9-24-16(22)7-3-4-8-17(23)25-13-10-14(19)18(21)15(20)11-13/h10-12H,3-9H2,1-2H3 |
| InChIKey | MWLCMOQOSODIIT-UHFFFAOYSA-N |
| Molecular Weight | 409.737 g/mol |
| SMILES | C(CCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CC(OCCCC(C)C)=O |