| SpectraBase Spectrum ID |
CpTmLTg6C3A |
| Name |
3-(Pronanoyloxy)-estra-1,3,5(10)-trien-17-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
326.188194694 u |
| Formula |
C21H26O3 |
| InChI |
InChI=1S/C21H26O3/c1-3-20(23)24-14-5-7-15-13(12-14)4-6-17-16(15)10-11-21(2)18(17)8-9-19(21)22/h5,7,12,16-18H,3-4,6,8-11H2,1-2H3 |
| InChIKey |
ROFBJLDRYQWJFI-UHFFFAOYSA-N |
| Molecular Weight |
326.436 g/mol |
| SMILES |
C1(=CC2=C(C=C1)C1C(CC2)C2C(CC1)(C(=O)CC2)C)OC(CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956674 |
