| SpectraBase Compound ID | 4yzgKJi9rma |
|---|---|
| InChI | InChI=1S/C20H22O4/c1-15(2)7-6-14-23-19(21)16-10-12-17(13-11-16)20(22)24-18-8-4-3-5-9-18/h3-5,8-13,15H,6-7,14H2,1-2H3 |
| InChIKey | XJTHUHCDYNXBFW-UHFFFAOYSA-N |
| Mol Weight | 326.39 g/mol |
| Molecular Formula | C20H22O4 |
| Exact Mass | 326.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EjTt2cbNeoA |
|---|---|
| Name | Terephthalic acid, isohexyl phenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.151809184 u |
| Formula | C20H22O4 |
| InChI | InChI=1S/C20H22O4/c1-15(2)7-6-14-23-19(21)16-10-12-17(13-11-16)20(22)24-18-8-4-3-5-9-18/h3-5,8-13,15H,6-7,14H2,1-2H3 |
| InChIKey | XJTHUHCDYNXBFW-UHFFFAOYSA-N |
| Molecular Weight | 326.392 g/mol |
| SMILES | C(OCCCC(C)C)(=O)C1=CC=C(C=C1)C(=O)OC1=CC=CC=C1 |