| SpectraBase Compound ID | HD0znDs2rvc |
|---|---|
| InChI | InChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-15-18-21-25-31-27(29)23-19-16-13-14-17-20-24-28(30)32-26(6-3)22-5-2/h26H,4,6-21,23-25H2,1-3H3 |
| InChIKey | NVMFXGPCOJHXMR-UHFFFAOYSA-N |
| Mol Weight | 450.7 g/mol |
| Molecular Formula | C28H50O4 |
| Exact Mass | 450.37091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Adz0bPBe8sT |
|---|---|
| Name | Sebacic acid, dodecyl hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.370910086 u |
| Formula | C28H50O4 |
| InChI | InChI=1S/C28H50O4/c1-4-7-8-9-10-11-12-15-18-21-25-31-27(29)23-19-16-13-14-17-20-24-28(30)32-26(6-3)22-5-2/h26H,4,6-21,23-25H2,1-3H3 |
| InChIKey | NVMFXGPCOJHXMR-UHFFFAOYSA-N |
| Molecular Weight | 450.704 g/mol |
| SMILES | C(OC(CCCCCCCCC(OCCCCCCCCCCCC)=O)=O)(C#CC)CC |