| SpectraBase Spectrum ID |
4qu189gMRIE |
| Name |
Pentanoic acid, 1-adamantylmethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
250.193280075 u |
| Formula |
C16H26O2 |
| InChI |
InChI=1S/C16H26O2/c1-2-3-4-15(17)18-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3/t12-,13+,14-,16- |
| InChIKey |
CTANNMFXYYVOPK-FXDBZKHDSA-N |
| Molecular Weight |
250.382 g/mol |
| SMILES |
[C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])COC(=O)CCCC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.954551 |
