| SpectraBase Compound ID | 84oVIE9hB3x |
|---|---|
| InChI | InChI=1S/C21H31ClO4/c1-2-3-9-15-25-20(23)18-12-11-13-19(17-18)21(24)26-16-10-7-5-4-6-8-14-22/h11-13,17H,2-10,14-16H2,1H3 |
| InChIKey | NIOMUTWHVRYUCH-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 | G1JSfU9RI7g |
|---|---|
| Name | Isophthalic acid, 8-chloroctyl 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/c1-2-3-9-15-25-20(23)18-12-11-13-19(17-18)21(24)26-16-10-7-5-4-6-8-14-22/h11-13,17H,2-10,14-16H2,1H3 |
| InChIKey | NIOMUTWHVRYUCH-UHFFFAOYSA-N |
| Molecular Weight | 382.928 g/mol |
| SMILES | C1=CC(=CC(=C1)C(=O)OCCCCC)C(OCCCCCCCCCl)=O |