| SpectraBase Compound ID | DjSIMY3S825 |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-5-6-7-8-12-18(4)26-22(24)20-14-9-13-19(16-20)21(23)25-15-10-11-17(2)3/h9,13-14,16-18H,5-8,10-12,15H2,1-4H3 |
| InChIKey | LULPOZHSEBQEPN-UHFFFAOYSA-N |
| Mol Weight | 362.5 g/mol |
| Molecular Formula | C22H34O4 |
| Exact Mass | 362.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3iHwvYZF0fi |
|---|---|
| Name | Isophthalic acid, isohexyl 2-octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.245709571 u |
| Formula | C22H34O4 |
| InChI | InChI=1S/C22H34O4/c1-5-6-7-8-12-18(4)26-22(24)20-14-9-13-19(16-20)21(23)25-15-10-11-17(2)3/h9,13-14,16-18H,5-8,10-12,15H2,1-4H3 |
| InChIKey | LULPOZHSEBQEPN-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCCC(C)C)=O)C(OC(CCCCCC)C)=O |