| SpectraBase Compound ID | BQGgI6OaO0K |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-6-8-10-15-24-20(22)18-13-11-14-19(16-18)21(23)25-17(3)12-9-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3 |
| InChIKey | ZDBKMPXUDAVDGY-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 | 7wOaQIKu2ab |
|---|---|
| Name | Isophthalic acid, hept-2-yl hexyl 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/c1-4-6-8-10-15-24-20(22)18-13-11-14-19(16-18)21(23)25-17(3)12-9-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3 |
| InChIKey | ZDBKMPXUDAVDGY-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCC |