| SpectraBase Compound ID | BKui6u0XeSh |
|---|---|
| InChI | InChI=1S/C20H22O4/c1-3-4-5-12-23-19(21)16-9-7-10-17(14-16)20(22)24-18-11-6-8-15(2)13-18/h6-11,13-14H,3-5,12H2,1-2H3 |
| InChIKey | RKMXPYODIRLGFU-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 | BOJLiWxf2AX |
|---|---|
| Name | Isophthalic acid, 3-methylphenyl pentyl 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/c1-3-4-5-12-23-19(21)16-9-7-10-17(14-16)20(22)24-18-11-6-8-15(2)13-18/h6-11,13-14H,3-5,12H2,1-2H3 |
| InChIKey | RKMXPYODIRLGFU-UHFFFAOYSA-N |
| Molecular Weight | 326.392 g/mol |
| SMILES | C1=C(C=C(C=C1)C)OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O |