| SpectraBase Compound ID | KKV8dNu0vzc |
|---|---|
| InChI | InChI=1S/C15H17Cl3O4/c1-2-3-4-9-21-13(19)11-5-7-12(8-6-11)14(20)22-10-15(16,17)18/h5-8H,2-4,9-10H2,1H3 |
| InChIKey | QPRCGXYFLIACGE-UHFFFAOYSA-N |
| Mol Weight | 367.66 g/mol |
| Molecular Formula | C15H17Cl3O4 |
| Exact Mass | 366.019242 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9CVWWPAbh6d |
|---|---|
| Name | Terephthalic acid, pentyl 2,2,2-trichloroethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.019242123 u |
| Formula | C15H17Cl3O4 |
| InChI | InChI=1S/C15H17Cl3O4/c1-2-3-4-9-21-13(19)11-5-7-12(8-6-11)14(20)22-10-15(16,17)18/h5-8H,2-4,9-10H2,1H3 |
| InChIKey | QPRCGXYFLIACGE-UHFFFAOYSA-N |
| Molecular Weight | 367.656 g/mol |
| SMILES | C1=C(C=CC(=C1)C(OCC(Cl)(Cl)Cl)=O)C(OCCCCC)=O |