| SpectraBase Compound ID | BniNP3gWJvu |
|---|---|
| InChI | InChI=1S/C21H24O4/c1-2-3-7-14-24-20(22)18-11-8-12-19(16-18)21(23)25-15-13-17-9-5-4-6-10-17/h4-6,8-12,16H,2-3,7,13-15H2,1H3 |
| InChIKey | MDOKBVMYBAFZDO-UHFFFAOYSA-N |
| Mol Weight | 340.42 g/mol |
| Molecular Formula | C21H24O4 |
| Exact Mass | 340.167459 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6YEXHEb1vw2 |
|---|---|
| Name | Isophthalic acid, pentyl phenylethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.167459249 u |
| Formula | C21H24O4 |
| InChI | InChI=1S/C21H24O4/c1-2-3-7-14-24-20(22)18-11-8-12-19(16-18)21(23)25-15-13-17-9-5-4-6-10-17/h4-6,8-12,16H,2-3,7,13-15H2,1H3 |
| InChIKey | MDOKBVMYBAFZDO-UHFFFAOYSA-N |
| Molecular Weight | 340.419 g/mol |
| SMILES | C(C1=CC(=CC=C1)C(OCCC1=CC=CC=C1)=O)(OCCCCC)=O |