| SpectraBase Compound ID | AicuWbDUGGN |
|---|---|
| InChI | InChI=1S/C19H27ClO4/c1-2-3-4-10-15-23-18(21)13-6-5-7-14-19(22)24-17-12-9-8-11-16(17)20/h8-9,11-12H,2-7,10,13-15H2,1H3 |
| InChIKey | OHKHHUJUUTZJIK-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 | HErWKyxGxEu |
|---|---|
| Name | Pimelic acid, 2-chlorophenyl hexyl 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/c1-2-3-4-10-15-23-18(21)13-6-5-7-14-19(22)24-17-12-9-8-11-16(17)20/h8-9,11-12H,2-7,10,13-15H2,1H3 |
| InChIKey | OHKHHUJUUTZJIK-UHFFFAOYSA-N |
| Molecular Weight | 354.874 g/mol |
| SMILES | C1=CC(Cl)=C(OC(=O)CCCCCC(OCCCCCC)=O)C=C1 |