| SpectraBase Spectrum ID |
E4FCSZhzSQt |
| Name |
2-(2,2-Dimethyl-3-oxocyclohexyl)acetic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
198.125594437 u |
| Formula |
C11H18O3 |
| InChI |
InChI=1S/C11H18O3/c1-11(2)8(7-10(13)14-3)5-4-6-9(11)12/h8H,4-7H2,1-3H3 |
| InChIKey |
XWGYQBHYSYMTDU-UHFFFAOYSA-N |
| Molecular Weight |
198.262 g/mol |
| SMILES |
C1(C(CC(=O)OC)CCCC1=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957807 |
