| SpectraBase Compound ID | 5ia6qx7uWB9 |
|---|---|
| InChI | InChI=1S/C18H18O4/c1-3-11-21-17(19)14-8-6-9-15(12-14)18(20)22-16-10-5-4-7-13(16)2/h4-10,12H,3,11H2,1-2H3 |
| InChIKey | MRZRDLPDFWPDDO-UHFFFAOYSA-N |
| Mol Weight | 298.34 g/mol |
| Molecular Formula | C18H18O4 |
| Exact Mass | 298.120509 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JZlIeOtpo3J |
|---|---|
| Name | Isophthalic acid, 2-methylphenyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.120509056 u |
| Formula | C18H18O4 |
| InChI | InChI=1S/C18H18O4/c1-3-11-21-17(19)14-8-6-9-15(12-14)18(20)22-16-10-5-4-7-13(16)2/h4-10,12H,3,11H2,1-2H3 |
| InChIKey | MRZRDLPDFWPDDO-UHFFFAOYSA-N |
| SMILES | C1=C(C=CC=C1C(OCCC)=O)C(OC=1C=CC=CC1C)=O |