| SpectraBase Compound ID | CTlOjOSxTNI |
|---|---|
| InChI | InChI=1S/C20H29ClO4/c1-2-3-4-5-11-16-24-19(22)14-7-6-8-15-20(23)25-18-13-10-9-12-17(18)21/h9-10,12-13H,2-8,11,14-16H2,1H3 |
| InChIKey | ZUGJSVLNDJKJLT-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 | 7jKTj0Nwwmo |
|---|---|
| Name | Pimelic acid, 2-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/c1-2-3-4-5-11-16-24-19(22)14-7-6-8-15-20(23)25-18-13-10-9-12-17(18)21/h9-10,12-13H,2-8,11,14-16H2,1H3 |
| InChIKey | ZUGJSVLNDJKJLT-UHFFFAOYSA-N |
| Molecular Weight | 368.901 g/mol |
| SMILES | C1=CC(Cl)=C(OC(=O)CCCCCC(OCCCCCCC)=O)C=C1 |