| SpectraBase Compound ID | BT3tA5RI2sK |
|---|---|
| InChI | InChI=1S/C20H22O4/c1-3-5-13-23-19(21)16-10-8-11-17(14-16)20(22)24-18-12-7-6-9-15(18)4-2/h6-12,14H,3-5,13H2,1-2H3 |
| InChIKey | BZPHFPOOHQMAFR-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 | D08TgXrCnpR |
|---|---|
| Name | Isophthalic acid, butyl 2-ethylphenyl 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/c1-3-5-13-23-19(21)16-10-8-11-17(14-16)20(22)24-18-12-7-6-9-15(18)4-2/h6-12,14H,3-5,13H2,1-2H3 |
| InChIKey | BZPHFPOOHQMAFR-UHFFFAOYSA-N |
| Molecular Weight | 326.392 g/mol |
| SMILES | C1=CC(=CC(=C1)C(=O)OCCCC)C(OC1=C(CC)C=CC=C1)=O |