| SpectraBase Compound ID | KTzRc2nBxFE |
|---|---|
| InChI | InChI=1S/C17H22Cl2O4/c1-12(2)11-22-16(20)6-4-3-5-7-17(21)23-13-8-9-14(18)15(19)10-13/h8-10,12H,3-7,11H2,1-2H3 |
| InChIKey | DOMBJXNDWKLPAO-UHFFFAOYSA-N |
| Mol Weight | 361.27 g/mol |
| Molecular Formula | C17H22Cl2O4 |
| Exact Mass | 360.089515 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I7CX1UwpEKV |
|---|---|
| Name | Pimelic acid, 3,4-dichlorophenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 360.089514584 u |
| Formula | C17H22Cl2O4 |
| InChI | InChI=1S/C17H22Cl2O4/c1-12(2)11-22-16(20)6-4-3-5-7-17(21)23-13-8-9-14(18)15(19)10-13/h8-10,12H,3-7,11H2,1-2H3 |
| InChIKey | DOMBJXNDWKLPAO-UHFFFAOYSA-N |
| Molecular Weight | 361.265 g/mol |
| SMILES | C(OC1=CC(=C(C=C1)Cl)Cl)(=O)CCCCCC(OCC(C)C)=O |