| SpectraBase Compound ID | 2VomRNCfZPk |
|---|---|
| InChI | InChI=1S/C31H50O2/c1-20(2)21-10-13-25-30(7)17-14-22-23(29(30,6)18-19-31(21,25)26(32)33-8)11-12-24-27(3,4)15-9-16-28(22,24)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24?,25?,28-,29-,30+,31+/m1/s1 |
| InChIKey | YBCUDJPQGOHMDL-SOEPNVQMSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C31H50O2 |
| Exact Mass | 454.381081 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | yAKUTZS6u3 |
|---|---|
| Name | Methyl fern-8-ene-28-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.381080848 u |
| Formula | C31H50O2 |
| InChI | InChI=1S/C31H50O2/c1-20(2)21-10-13-25-30(7)17-14-22-23(29(30,6)18-19-31(21,25)26(32)33-8)11-12-24-27(3,4)15-9-16-28(22,24)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24?,25?,28-,29-,30+,31+/m1/s1 |
| InChIKey | YBCUDJPQGOHMDL-SOEPNVQMSA-N |
| Molecular Weight | 454.739 g/mol |
| SMILES | [C@@]12([C@](C3CC[C@@]([C@]3(CC2)C(=O)OC)(C(C)C)[H])(CCC2=C1CCC1C(CCC[C@]21C)(C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888284 |