| SpectraBase Compound ID | 931dc6OkRAj |
|---|---|
| InChI | InChI=1S/C17H23ClO4/c1-3-11-21-16(19)7-5-4-6-8-17(20)22-15-10-9-14(18)12-13(15)2/h9-10,12H,3-8,11H2,1-2H3 |
| InChIKey | SHAXNJQDLGRNSV-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 | 4jKdZyjkqyd |
|---|---|
| Name | Pimelic acid, 4-chloro-2-methylphenyl propyl 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/c1-3-11-21-16(19)7-5-4-6-8-17(20)22-15-10-9-14(18)12-13(15)2/h9-10,12H,3-8,11H2,1-2H3 |
| InChIKey | SHAXNJQDLGRNSV-UHFFFAOYSA-N |
| Molecular Weight | 326.820 g/mol |
| SMILES | C(CCCC(OCCC)=O)CC(OC=1C=CC(=CC1C)Cl)=O |