| SpectraBase Spectrum ID |
DOfl7pQzH2 |
| Name |
1-Adamantanecarboxylic acid, 2-adamantyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.224580204 u |
| Formula |
C21H30O2 |
| InChI |
InChI=1S/C21H30O2/c22-20(21-9-14-2-15(10-21)4-16(3-14)11-21)23-19-17-5-12-1-13(7-17)8-18(19)6-12/h12-19H,1-11H2/t12-,13+,14-,15+,16-,17-,18+,19-,21- |
| InChIKey |
HCSCVWJWMLYUDD-REZANOHKSA-N |
| Molecular Weight |
314.469 g/mol |
| SMILES |
[C@]12(C[C@@]3(C[C@](C2OC(=O)C24C[C@]5(C[C@](C[C@](C5)(C4)[H])(C2)[H])[H])(C[C@](C1)(C3)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.95826 |
