| SpectraBase Spectrum ID |
HD93RlzfXhH |
| Name |
1-Adamantanecarboxylic acid, heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.224580204 u |
| Formula |
C18H30O2 |
| InChI |
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-20-17(19)18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3/t14-,15+,16-,18- |
| InChIKey |
MZIUTRRORYEJQR-CMIRHGDUSA-N |
| SMILES |
CCCCCCCOC(=O)C12C[C@]3(C[C@](C[C@@](C2)(C3)[H])(C1)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938892 |
