| SpectraBase Compound ID | BpotUCNmbqq |
|---|---|
| InChI | InChI=1S/C18H25ClO4/c1-3-4-12-22-17(20)8-6-5-7-9-18(21)23-16-11-10-15(19)13-14(16)2/h10-11,13H,3-9,12H2,1-2H3 |
| InChIKey | AOTNFGIQCKIFHV-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 | GB8rQElptUk |
|---|---|
| Name | Pimelic acid, butyl 4-chloro-2-methylphenyl 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/c1-3-4-12-22-17(20)8-6-5-7-9-18(21)23-16-11-10-15(19)13-14(16)2/h10-11,13H,3-9,12H2,1-2H3 |
| InChIKey | AOTNFGIQCKIFHV-UHFFFAOYSA-N |
| Molecular Weight | 340.847 g/mol |
| SMILES | C(CCCC(OCCCC)=O)CC(OC=1C=CC(=CC1C)Cl)=O |