| SpectraBase Compound ID | 6kN4WSWvNrt |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-4-7-9-10-11-16-25-21(23)18-13-12-14-19(17-18)22(24)26-20(6-3)15-8-5-2/h12-14,17,20H,4-11,15-16H2,1-3H3 |
| InChIKey | NWLVCJNNPYRLHH-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 | CakcAy72f1c |
|---|---|
| Name | Isophthalic acid, heptyl hept-3-yl 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/c1-4-7-9-10-11-16-25-21(23)18-13-12-14-19(17-18)22(24)26-20(6-3)15-8-5-2/h12-14,17,20H,4-11,15-16H2,1-3H3 |
| InChIKey | NWLVCJNNPYRLHH-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | C1=C(C=C(C=C1)C(=O)OCCCCCCC)C(OC(CC)CCCC)=O |