| SpectraBase Spectrum ID |
9iTOBFVoNSt |
| Name |
2,5-Hexanedione, 1-(2-ethyl-4,6-dimethylphenyl)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
246.161979946 u |
| Formula |
C16H22O2 |
| InChI |
InChI=1S/C16H22O2/c1-5-14-9-11(2)8-12(3)16(14)10-15(18)7-6-13(4)17/h8-9H,5-7,10H2,1-4H3 |
| InChIKey |
YTWMXFKQDBTXKT-UHFFFAOYSA-N |
| Molecular Weight |
246.350 g/mol |
| SMILES |
C1(=C(C=C(C=C1CC)C)C)CC(=O)CCC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950865 |
