| SpectraBase Compound ID | EDGwZqfCqkU |
|---|---|
| InChI | InChI=1S/C18H17ClO4/c1-2-10-22-17(20)14-6-8-15(9-7-14)18(21)23-12-13-4-3-5-16(19)11-13/h3-9,11H,2,10,12H2,1H3 |
| InChIKey | KAKGLFXWPMBZAZ-UHFFFAOYSA-N |
| Mol Weight | 332.78 g/mol |
| Molecular Formula | C18H17ClO4 |
| Exact Mass | 332.081537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | C1uA4sGflJ7 |
|---|---|
| Name | Terephthalic acid, 3-chlorobenzyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.081536723 u |
| Formula | C18H17ClO4 |
| InChI | InChI=1S/C18H17ClO4/c1-2-10-22-17(20)14-6-8-15(9-7-14)18(21)23-12-13-4-3-5-16(19)11-13/h3-9,11H,2,10,12H2,1H3 |
| InChIKey | KAKGLFXWPMBZAZ-UHFFFAOYSA-N |
| Molecular Weight | 332.783 g/mol |
| SMILES | C1=CC(=CC=C1C(OCCC)=O)C(OCC1=CC(=CC=C1)Cl)=O |