| SpectraBase Compound ID | A68ts4pR1EN |
|---|---|
| InChI | InChI=1S/C20H29ClO4/c1-2-3-4-5-9-15-24-19(22)13-7-6-8-14-20(23)25-18-12-10-11-17(21)16-18/h10-12,16H,2-9,13-15H2,1H3 |
| InChIKey | KUDFRSRCNPQOEL-UHFFFAOYSA-N |
| Mol Weight | 368.9 g/mol |
| Molecular Formula | C20H29ClO4 |
| Exact Mass | 368.175437 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JHFV6UhuzUo |
|---|---|
| Name | Pimelic acid, 3-chlorophenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.175437110 u |
| Formula | C20H29ClO4 |
| InChI | InChI=1S/C20H29ClO4/c1-2-3-4-5-9-15-24-19(22)13-7-6-8-14-20(23)25-18-12-10-11-17(21)16-18/h10-12,16H,2-9,13-15H2,1H3 |
| InChIKey | KUDFRSRCNPQOEL-UHFFFAOYSA-N |
| Molecular Weight | 368.901 g/mol |
| SMILES | C(OC1=CC=CC(=C1)Cl)(=O)CCCCCC(OCCCCCCC)=O |