| SpectraBase Compound ID | 4rltotUN7Om |
|---|---|
| InChI | InChI=1S/C23H35ClO4/c1-2-3-4-5-6-7-11-18-27-22(25)12-9-8-10-13-23(26)28-19-20-14-16-21(24)17-15-20/h14-17H,2-13,18-19H2,1H3 |
| InChIKey | WVSACFVGLBAQFK-UHFFFAOYSA-N |
| Mol Weight | 411.0 g/mol |
| Molecular Formula | C23H35ClO4 |
| Exact Mass | 410.222387 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 80yy8CwPiQL |
|---|---|
| Name | Pimelic acid, 4-chlorobenzyl nonyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.222387303 u |
| Formula | C23H35ClO4 |
| InChI | InChI=1S/C23H35ClO4/c1-2-3-4-5-6-7-11-18-27-22(25)12-9-8-10-13-23(26)28-19-20-14-16-21(24)17-15-20/h14-17H,2-13,18-19H2,1H3 |
| InChIKey | WVSACFVGLBAQFK-UHFFFAOYSA-N |
| Molecular Weight | 410.982 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCCCCCCCCC)=O |