| SpectraBase Spectrum ID |
5N9Vu3CwfX3 |
| Name |
Estrone, butyrate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
340.203844759 u |
| Formula |
C22H28O3 |
| InChI |
InChI=1S/C22H28O3/c1-3-4-21(24)25-15-6-8-16-14(13-15)5-7-18-17(16)11-12-22(2)19(18)9-10-20(22)23/h6,8,13,17-19H,3-5,7,9-12H2,1-2H3 |
| InChIKey |
MLGJBWKOEOTZIL-UHFFFAOYSA-N |
| Molecular Weight |
340.463 g/mol |
| SMILES |
CC12C(C3CCC=4C(C3CC1)=CC=C(C4)OC(CCC)=O)CCC2=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.925422 |
