| SpectraBase Compound ID | E4BJor2VV4g |
|---|---|
| InChI | InChI=1S/C21H31ClO4/c1-3-4-5-6-10-15-25-20(23)11-8-7-9-12-21(24)26-18-13-14-19(22)17(2)16-18/h13-14,16H,3-12,15H2,1-2H3 |
| InChIKey | JDDZIAPEKCYALM-UHFFFAOYSA-N |
| Mol Weight | 382.93 g/mol |
| Molecular Formula | C21H31ClO4 |
| Exact Mass | 382.191087 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HIFuUmtRbBv |
|---|---|
| Name | Pimelic acid, 4-chloro-3-methylphenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 382.191087174 u |
| Formula | C21H31ClO4 |
| InChI | InChI=1S/C21H31ClO4/c1-3-4-5-6-10-15-25-20(23)11-8-7-9-12-21(24)26-18-13-14-19(22)17(2)16-18/h13-14,16H,3-12,15H2,1-2H3 |
| InChIKey | JDDZIAPEKCYALM-UHFFFAOYSA-N |
| Molecular Weight | 382.928 g/mol |
| SMILES | C(OC1=CC=C(C(=C1)C)Cl)(=O)CCCCCC(OCCCCCCC)=O |