| SpectraBase Compound ID | 6R07h3cwANV |
|---|---|
| InChI | InChI=1S/C19H27ClO4/c1-2-3-7-13-23-18(21)16-10-9-11-17(15-16)19(22)24-14-8-5-4-6-12-20/h9-11,15H,2-8,12-14H2,1H3 |
| InChIKey | ALALRFOFOBOCJF-UHFFFAOYSA-N |
| Mol Weight | 354.87 g/mol |
| Molecular Formula | C19H27ClO4 |
| Exact Mass | 354.159787 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7ImUl6szA2w |
|---|---|
| Name | Isophthalic acid, 6-chlorohexyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.159787045 u |
| Formula | C19H27ClO4 |
| InChI | InChI=1S/C19H27ClO4/c1-2-3-7-13-23-18(21)16-10-9-11-17(15-16)19(22)24-14-8-5-4-6-12-20/h9-11,15H,2-8,12-14H2,1H3 |
| InChIKey | ALALRFOFOBOCJF-UHFFFAOYSA-N |
| Molecular Weight | 354.874 g/mol |
| SMILES | C1(=CC(=CC=C1)C(OCCCCCCCl)=O)C(OCCCCC)=O |