| SpectraBase Compound ID | Bhb8w0XZtK7 |
|---|---|
| InChI | InChI=1S/C29H54O6/c1-4-7-10-13-16-18-21-27(30)33-24-26(35-29(32)23-20-15-12-9-6-3)25-34-28(31)22-19-17-14-11-8-5-2/h26H,4-25H2,1-3H3 |
| InChIKey | HJDHASXJFDTFKR-UHFFFAOYSA-N |
| Mol Weight | 498.7 g/mol |
| Molecular Formula | C29H54O6 |
| Exact Mass | 498.392039 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1aLSxfVlN6D |
|---|---|
| Name | Dinonanoin monocaprylin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 498.392039453 u |
| Formula | C29H54O6 |
| InChI | InChI=1S/C29H54O6/c1-4-7-10-13-16-18-21-27(30)33-24-26(35-29(32)23-20-15-12-9-6-3)25-34-28(31)22-19-17-14-11-8-5-2/h26H,4-25H2,1-3H3 |
| InChIKey | HJDHASXJFDTFKR-UHFFFAOYSA-N |
| Molecular Weight | 498.745 g/mol |
| SMILES | C(COC(CCCCCCCC)=O)(COC(CCCCCCCC)=O)OC(CCCCCCC)=O |