| SpectraBase Compound ID | 21QHnDdUoqa |
|---|---|
| InChI | InChI=1S/C16H21ClO4/c1-2-12-20-15(18)10-4-3-5-11-16(19)21-14-9-7-6-8-13(14)17/h6-9H,2-5,10-12H2,1H3 |
| InChIKey | YNCQPHGLGGATCX-UHFFFAOYSA-N |
| Mol Weight | 312.79 g/mol |
| Molecular Formula | C16H21ClO4 |
| Exact Mass | 312.112837 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LrR6y0jft8h |
|---|---|
| Name | Pimelic acid, 2-chlorophenyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.112836852 u |
| Formula | C16H21ClO4 |
| InChI | InChI=1S/C16H21ClO4/c1-2-12-20-15(18)10-4-3-5-11-16(19)21-14-9-7-6-8-13(14)17/h6-9H,2-5,10-12H2,1H3 |
| InChIKey | YNCQPHGLGGATCX-UHFFFAOYSA-N |
| Molecular Weight | 312.793 g/mol |
| SMILES | C1=CC(Cl)=C(OC(=O)CCCCCC(OCCC)=O)C=C1 |