| SpectraBase Compound ID | KINbnR8tDSG |
|---|---|
| InChI | InChI=1S/C21H31ClO4/c1-2-3-11-16-25-20(23)18-13-8-9-14-19(18)21(24)26-17-12-7-5-4-6-10-15-22/h8-9,13-14H,2-7,10-12,15-17H2,1H3 |
| InChIKey | ICDVUHGHLHUBKH-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 | 2bILo5mFjh0 |
|---|---|
| Name | Phthalic acid, 8-chlorooctyl pentyl 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/c1-2-3-11-16-25-20(23)18-13-8-9-14-19(18)21(24)26-17-12-7-5-4-6-10-15-22/h8-9,13-14H,2-7,10-12,15-17H2,1H3 |
| InChIKey | ICDVUHGHLHUBKH-UHFFFAOYSA-N |
| Molecular Weight | 382.928 g/mol |
| SMILES | C1=CC=CC(=C1C(OCCCCC)=O)C(OCCCCCCCCCl)=O |