SpectraBase Spectrum ID |
4Kh3JNI6c6f |
Name |
Cyclohexanone, 2-[3-(acetyloxy)-1-methylpropyl]-5-methyl- |
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/c1-9-4-5-12(13(15)8-9)10(2)6-7-16-11(3)14/h9-10,12H,4-8H2,1-3H3 |
InChIKey |
BFBQXRPYXKVBNE-UHFFFAOYSA-N |
Molecular Weight |
226.316 g/mol |
SMILES |
C1(C(CCC(C1)C)C(CCOC(=O)C)C)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.949532 |