| SpectraBase Compound ID | IhMnYjhQLcv |
|---|---|
| InChI | InChI=1S/C19H27ClO4/c1-14(2)13-15(3)23-18(21)11-5-4-6-12-19(22)24-17-10-8-7-9-16(17)20/h7-10,14-15H,4-6,11-13H2,1-3H3 |
| InChIKey | BYXRTOPGNFLPLV-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 | L7cG9Rn3t6R |
|---|---|
| Name | Pimelic acid, 2-chlorophenyl 4-methyl-2-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/c1-14(2)13-15(3)23-18(21)11-5-4-6-12-19(22)24-17-10-8-7-9-16(17)20/h7-10,14-15H,4-6,11-13H2,1-3H3 |
| InChIKey | BYXRTOPGNFLPLV-UHFFFAOYSA-N |
| Molecular Weight | 354.874 g/mol |
| SMILES | C1=CC(Cl)=C(OC(=O)CCCCCC(OC(CC(C)C)C)=O)C=C1 |