| SpectraBase Spectrum ID |
CSjkBKIP7HP |
| Name |
(1R,2S,3S)-2-(2-Ketopentyl)-3-propyl-cyclopropanecarboxylic acid tert-butyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
268.203844759 u |
| Formula |
C16H28O3 |
| InChI |
InChI=1S/C16H28O3/c1-6-8-11(17)10-13-12(9-7-2)14(13)15(18)19-16(3,4)5/h12-14H,6-10H2,1-5H3/t12-,13-,14+/m0/s1 |
| InChIKey |
ADLUCQBUTSJYAO-MELADBBJSA-N |
| SMILES |
[C@]1([C@](CC(=O)CCC)([H])[C@@]1(CCC)[H])(C(OC(C)(C)C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.893167 |
