| SpectraBase Spectrum ID |
9YQotfWWVIF |
| Name |
(1S,2R,6R)-2-Tert-butyl-4-keto-6-methyl-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/c1-8-6-9(14)7-10(13(2,3)4)11(8)12(15)16-5/h8,10-11H,6-7H2,1-5H3/t8-,10-,11+/m1/s1 |
| InChIKey |
KFCZKKRRDDSMOP-IEBDPFPHSA-N |
| Molecular Weight |
226.316 g/mol |
| SMILES |
[C@]1([C@]([C@](C)(CC(C1)=O)[H])(C(=O)OC)[H])(C(C)(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.984686 |
