| SpectraBase Compound ID | fky0TssU2A |
|---|---|
| InChI | InChI=1S/C17H23ClO4/c1-13(2)12-21-16(19)10-4-3-5-11-17(20)22-15-9-7-6-8-14(15)18/h6-9,13H,3-5,10-12H2,1-2H3 |
| InChIKey | OKQMKVVIKPMEQW-UHFFFAOYSA-N |
| Mol Weight | 326.82 g/mol |
| Molecular Formula | C17H23ClO4 |
| Exact Mass | 326.128487 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9YgwdSMljBT |
|---|---|
| Name | Pimelic acid, 2-chlorophenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.128486917 u |
| Formula | C17H23ClO4 |
| InChI | InChI=1S/C17H23ClO4/c1-13(2)12-21-16(19)10-4-3-5-11-17(20)22-15-9-7-6-8-14(15)18/h6-9,13H,3-5,10-12H2,1-2H3 |
| InChIKey | OKQMKVVIKPMEQW-UHFFFAOYSA-N |
| Molecular Weight | 326.820 g/mol |
| SMILES | C1=CC(Cl)=C(OC(=O)CCCCCC(OCC(C)C)=O)C=C1 |