| SpectraBase Compound ID | IOfDpuW8q5k |
|---|---|
| InChI | InChI=1S/C18H25ClO4/c1-13(2)12-22-17(20)7-5-4-6-8-18(21)23-16-10-9-15(19)11-14(16)3/h9-11,13H,4-8,12H2,1-3H3 |
| InChIKey | VLRMFHFEGHAEPE-UHFFFAOYSA-N |
| Mol Weight | 340.85 g/mol |
| Molecular Formula | C18H25ClO4 |
| Exact Mass | 340.144137 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6sc5T1Z7pel |
|---|---|
| Name | Pimelic acid, 4-chloro-2-methylphenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.144136981 u |
| Formula | C18H25ClO4 |
| InChI | InChI=1S/C18H25ClO4/c1-13(2)12-22-17(20)7-5-4-6-8-18(21)23-16-10-9-15(19)11-14(16)3/h9-11,13H,4-8,12H2,1-3H3 |
| InChIKey | VLRMFHFEGHAEPE-UHFFFAOYSA-N |
| Molecular Weight | 340.847 g/mol |
| SMILES | C(CCCC(OCC(C)C)=O)CC(OC=1C=CC(=CC1C)Cl)=O |