| SpectraBase Spectrum ID |
81NyjvHSS9k |
| Name |
Fumaric acid, 2-adamantyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
306.183109313 u |
| Formula |
C18H26O4 |
| InChI |
InChI=1S/C18H26O4/c1-11(2)10-21-16(19)3-4-17(20)22-18-14-6-12-5-13(8-14)9-15(18)7-12/h3-4,11-15,18H,5-10H2,1-2H3/b4-3+/t12-,13+,14-,15+,18? |
| InChIKey |
CITCKRBAOKNYEO-NLPKLRLXSA-N |
| Molecular Weight |
306.402 g/mol |
| SMILES |
C(\C=C\C(OCC(C)C)=O)(OC1[C@]2(C[C@]3(C[C@@]1(C[C@@](C2)(C3)[H])[H])[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.888632 |
