| SpectraBase Compound ID | Ko6u91GSfPH |
|---|---|
| InChI | InChI=1S/C19H25Cl3O4/c1-2-3-4-5-8-11-25-18(23)9-6-7-10-19(24)26-17-13-15(21)14(20)12-16(17)22/h12-13H,2-11H2,1H3 |
| InChIKey | IZGKGFJJFBKIBU-UHFFFAOYSA-N |
| Mol Weight | 423.76 g/mol |
| Molecular Formula | C19H25Cl3O4 |
| Exact Mass | 422.081842 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 85O6hvP5dFH |
|---|---|
| Name | Adipic acid, heptyl 2,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 422.081842381 u |
| Formula | C19H25Cl3O4 |
| InChI | InChI=1S/C19H25Cl3O4/c1-2-3-4-5-8-11-25-18(23)9-6-7-10-19(24)26-17-13-15(21)14(20)12-16(17)22/h12-13H,2-11H2,1H3 |
| InChIKey | IZGKGFJJFBKIBU-UHFFFAOYSA-N |
| Molecular Weight | 423.764 g/mol |
| SMILES | C(CCC(OC1=CC(=C(C=C1Cl)Cl)Cl)=O)CC(OCCCCCCC)=O |