| SpectraBase Compound ID | BKEt7URwGYu |
|---|---|
| InChI | InChI=1S/C18H24Cl2O4/c1-13(2)11-23-17(21)6-4-3-5-7-18(22)24-12-14-8-15(19)10-16(20)9-14/h8-10,13H,3-7,11-12H2,1-2H3 |
| InChIKey | MNJPDUWPZVYKOO-UHFFFAOYSA-N |
| Mol Weight | 375.29 g/mol |
| Molecular Formula | C18H24Cl2O4 |
| Exact Mass | 374.105165 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4zb7kBecFyK |
|---|---|
| Name | Pimelic acid, 3,5-dichlorobenzyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 374.105164649 u |
| Formula | C18H24Cl2O4 |
| InChI | InChI=1S/C18H24Cl2O4/c1-13(2)11-23-17(21)6-4-3-5-7-18(22)24-12-14-8-15(19)10-16(20)9-14/h8-10,13H,3-7,11-12H2,1-2H3 |
| InChIKey | MNJPDUWPZVYKOO-UHFFFAOYSA-N |
| Molecular Weight | 375.292 g/mol |
| SMILES | C(OCC=1C=C(C=C(Cl)C1)Cl)(=O)CCCCCC(OCC(C)C)=O |