| SpectraBase Compound ID | 8QdRhXho9md |
|---|---|
| InChI | InChI=1S/C17H22Cl2O4/c1-12(2)11-22-16(20)6-4-3-5-7-17(21)23-15-10-13(18)8-9-14(15)19/h8-10,12H,3-7,11H2,1-2H3 |
| InChIKey | PLCGYTQEDGTEFS-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 | GdeRCkhAWKD |
|---|---|
| Name | Pimelic acid, 2,5-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)23-15-10-13(18)8-9-14(15)19/h8-10,12H,3-7,11H2,1-2H3 |
| InChIKey | PLCGYTQEDGTEFS-UHFFFAOYSA-N |
| Molecular Weight | 361.265 g/mol |
| SMILES | C(CCCC(OCC(C)C)=O)CC(OC=1C=C(C=CC1Cl)Cl)=O |