| SpectraBase Compound ID | LZDO63E4JzQ |
|---|---|
| InChI | InChI=1S/C20H22O4/c1-3-4-12-23-19(21)17-8-10-18(11-9-17)20(22)24-14-16-7-5-6-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3 |
| InChIKey | PFWWYABBKWDUKJ-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 | Jy2YziTHBaq |
|---|---|
| Name | Terephthalic acid, butyl 3-methylbenzyl 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/c1-3-4-12-23-19(21)17-8-10-18(11-9-17)20(22)24-14-16-7-5-6-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3 |
| InChIKey | PFWWYABBKWDUKJ-UHFFFAOYSA-N |
| Molecular Weight | 326.392 g/mol |
| SMILES | C1=CC(=CC=C1C(OCC1=CC(=CC=C1)C)=O)C(OCCCC)=O |