| SpectraBase Compound ID | HZJWNdQfXtY |
|---|---|
| InChI | InChI=1S/C16H21ClO4/c1-3-20-15(18)7-5-4-6-8-16(19)21-14-10-9-13(17)11-12(14)2/h9-11H,3-8H2,1-2H3 |
| InChIKey | JERMACYJXAFSBY-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 | L7OyD03UObN |
|---|---|
| Name | Pimelic acid, 4-chloro-2-methylphenyl ethyl 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/c1-3-20-15(18)7-5-4-6-8-16(19)21-14-10-9-13(17)11-12(14)2/h9-11H,3-8H2,1-2H3 |
| InChIKey | JERMACYJXAFSBY-UHFFFAOYSA-N |
| Molecular Weight | 312.793 g/mol |
| SMILES | C(CCCC(OCC)=O)CC(OC=1C=CC(=CC1C)Cl)=O |