| SpectraBase Spectrum ID |
8U2uU3uaUhY |
| Name |
(2R,4S,5S,6R)-6-Ethyl-2,4-dimethyl-7-oxononan-5-olide |
| 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/c1-5-10(11(14)6-2)12-8(3)7-9(4)13(15)16-12/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-,12-/m0/s1 |
| InChIKey |
BCRJZWVWBUZWHD-WYFGTUCQSA-N |
| Molecular Weight |
226.316 g/mol |
| SMILES |
[C@]1(OC([C@@](C[C@@]1(C)[H])(C)[H])=O)([C@](C(=O)CC)(CC)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.9254 |
