| SpectraBase Compound ID | 1aHLmVYjH7l |
|---|---|
| InChI | InChI=1S/C25H39IO4/c1-2-3-4-5-10-13-20-29-24(27)14-11-8-6-7-9-12-15-25(28)30-21-22-16-18-23(26)19-17-22/h16-19H,2-15,20-21H2,1H3 |
| InChIKey | HCORFHIQGLJZCZ-UHFFFAOYSA-N |
| Mol Weight | 530.5 g/mol |
| Molecular Formula | C25H39IO4 |
| Exact Mass | 530.189305 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 52vPRY8i8WW |
|---|---|
| Name | Sebacic acid, 4-iodobenzyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 530.189304732 u |
| Formula | C25H39IO4 |
| InChI | InChI=1S/C25H39IO4/c1-2-3-4-5-10-13-20-29-24(27)14-11-8-6-7-9-12-15-25(28)30-21-22-16-18-23(26)19-17-22/h16-19H,2-15,20-21H2,1H3 |
| InChIKey | HCORFHIQGLJZCZ-UHFFFAOYSA-N |
| Molecular Weight | 530.487 g/mol |
| SMILES | C(CCCCCCC(OCCCCCCCC)=O)CC(OCC1=CC=C(C=C1)I)=O |