| SpectraBase Compound ID | 93K1fI5qtIC |
|---|---|
| InChI | InChI=1S/C21H31ClO4/c1-2-3-4-5-6-12-17-25-20(23)15-8-7-9-16-21(24)26-19-14-11-10-13-18(19)22/h10-11,13-14H,2-9,12,15-17H2,1H3 |
| InChIKey | SRBDQFWNBMYRPW-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 | 7TED39ypAM3 |
|---|---|
| Name | Pimelic acid, 2-chlorophenyl octyl 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/c1-2-3-4-5-6-12-17-25-20(23)15-8-7-9-16-21(24)26-19-14-11-10-13-18(19)22/h10-11,13-14H,2-9,12,15-17H2,1H3 |
| InChIKey | SRBDQFWNBMYRPW-UHFFFAOYSA-N |
| Molecular Weight | 382.928 g/mol |
| SMILES | C1=CC(Cl)=C(OC(=O)CCCCCC(OCCCCCCCC)=O)C=C1 |