| SpectraBase Compound ID | 1UpEDfHPhts |
|---|---|
| InChI | InChI=1S/C36H60O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(37)38-30-26-32(3)23-20-22-31(2)25-29-36-34(4,5)27-21-28-35(36,6)39-36/h20,22-23,25-26,29H,7-19,21,24,27-28,30H2,1-6H3/b23-20+,29-25+,31-22+,32-26+ |
| InChIKey | XLBDTOMRSRJZBH-NMJHGEKWSA-N |
| Mol Weight | 540.9 g/mol |
| Molecular Formula | C36H60O3 |
| Exact Mass | 540.454246 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CsGatqmReaS |
|---|---|
| Name | 5,6-Epoxy-retinyl palmitate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 540.454245789 u |
| Formula | C36H60O3 |
| InChI | InChI=1S/C36H60O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(37)38-30-26-32(3)23-20-22-31(2)25-29-36-34(4,5)27-21-28-35(36,6)39-36/h20,22-23,25-26,29H,7-19,21,24,27-28,30H2,1-6H3/b23-20+,29-25+,31-22+,32-26+ |
| InChIKey | XLBDTOMRSRJZBH-NMJHGEKWSA-N |
| Molecular Weight | 540.873 g/mol |
| SMILES | C12(OC2(CCCC1(C)C)C)\C=C\C(=C\C=C\C(=C\COC(=O)CCCCCCCCCCCCCCC)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.803261 |