| SpectraBase Compound ID | 9oUro5X8Byk |
|---|---|
| InChI | InChI=1S/C20H22O4/c1-4-5-11-23-19(21)16-7-6-8-17(13-16)20(22)24-18-10-9-14(2)15(3)12-18/h6-10,12-13H,4-5,11H2,1-3H3 |
| InChIKey | BRYHDMJXCUDFTJ-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 | 1YtBpRUuRSY |
|---|---|
| Name | Isophthalic acid, butyl 3,4-dimethylphenyl 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/c1-4-5-11-23-19(21)16-7-6-8-17(13-16)20(22)24-18-10-9-14(2)15(3)12-18/h6-10,12-13H,4-5,11H2,1-3H3 |
| InChIKey | BRYHDMJXCUDFTJ-UHFFFAOYSA-N |
| Molecular Weight | 326.392 g/mol |
| SMILES | C1=CC(OC(C2=CC(=CC=C2)C(OCCCC)=O)=O)=CC(=C1C)C |