| SpectraBase Compound ID | CrgVadVFGFM |
|---|---|
| InChI | InChI=1S/C18H25ClO4/c1-14(2)12-22-17(20)6-4-3-5-7-18(21)23-13-15-8-10-16(19)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3 |
| InChIKey | JWSCNJHYHPYEMX-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 | HSK3F7IAhnL |
|---|---|
| Name | Pimelic acid, 4-chlorobenzyl 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/c1-14(2)12-22-17(20)6-4-3-5-7-18(21)23-13-15-8-10-16(19)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3 |
| InChIKey | JWSCNJHYHPYEMX-UHFFFAOYSA-N |
| Molecular Weight | 340.847 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCC(C)C)=O |