| SpectraBase Compound ID | 5AEMGVx325l |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-5-6-7-11-17(4)25-21(23)19-13-8-12-18(15-19)20(22)24-14-9-10-16(2)3/h8,12-13,15-17H,5-7,9-11,14H2,1-4H3 |
| InChIKey | JPQPEAQTVSBMDJ-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1slZ4tGmtQY |
|---|---|
| Name | Isophthalic acid, hept-2-yl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-5-6-7-11-17(4)25-21(23)19-13-8-12-18(15-19)20(22)24-14-9-10-16(2)3/h8,12-13,15-17H,5-7,9-11,14H2,1-4H3 |
| InChIKey | JPQPEAQTVSBMDJ-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCC(C)C |