| SpectraBase Spectrum ID |
AFVmDIebx47 |
| Name |
(1S,2S)-2-Tert-butyl-1-methyl-4-oxo-1-cyclohexanecarboxylic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
226.156894565 u |
| Formula |
C13H22O3 |
| InChI |
InChI=1S/C13H22O3/c1-12(2,3)10-8-9(14)6-7-13(10,4)11(15)16-5/h10H,6-8H2,1-5H3/t10-,13-/m0/s1 |
| InChIKey |
ILISQOUPNFYQJU-GWCFXTLKSA-N |
| Molecular Weight |
226.316 g/mol |
| SMILES |
[C@@]1([C@](C(C)(C)C)(CC(CC1)=O)[H])(C(=O)OC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.986445 |
