| SpectraBase Spectrum ID |
ESkCaTrkjZW |
| Name |
(R*,S*)-4,5-Dimethyl-2,3,6-heptanetrione / isomer 2 |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
170.094294308 u |
| Formula |
C9H14O3 |
| InChI |
InChI=1S/C9H14O3/c1-5(7(3)10)6(2)9(12)8(4)11/h5-6H,1-4H3/t5-,6+/m0/s1 |
| InChIKey |
XLHLJIDEHJSKET-NTSWFWBYSA-N |
| Molecular Weight |
170.208 g/mol |
| SMILES |
C([C@@]([C@@](C(=O)C)(C)[H])(C)[H])(C(=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86821 |
