| SpectraBase Spectrum ID |
7e8ZTjWuzWm |
| Name |
(R)- and (S)-4-(3',4'-Dimethoxyphenyl)-3-methyl-2-butanone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
222.125594437 u |
| Formula |
C13H18O3 |
| InChI |
InChI=1S/C13H18O3/c1-9(10(2)14)7-11-5-6-12(15-3)13(8-11)16-4/h5-6,8-9H,7H2,1-4H3 |
| InChIKey |
WCNQEKBOFSDJMH-UHFFFAOYSA-N |
| Molecular Weight |
222.284 g/mol |
| SMILES |
C1(=CC(=CC=C1OC)CC(C(C)=O)C)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.932241 |
