| SpectraBase Compound ID | 443bxz4ui1T |
|---|---|
| InChI | InChI=1S/C17H23ClO4/c1-13(2)12-21-16(19)9-4-3-5-10-17(20)22-15-8-6-7-14(18)11-15/h6-8,11,13H,3-5,9-10,12H2,1-2H3 |
| InChIKey | QPVOOFOVRGLNDL-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 | 5jweqxV22RH |
|---|---|
| Name | Pimelic acid, 3-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)9-4-3-5-10-17(20)22-15-8-6-7-14(18)11-15/h6-8,11,13H,3-5,9-10,12H2,1-2H3 |
| InChIKey | QPVOOFOVRGLNDL-UHFFFAOYSA-N |
| Molecular Weight | 326.820 g/mol |
| SMILES | C(OC1=CC=CC(=C1)Cl)(=O)CCCCCC(OCC(C)C)=O |