| SpectraBase Spectrum ID |
FmAm9mYSG1r |
| Name |
Estrone, 2-methylpropionate |
| 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/c1-13(2)21(24)25-15-5-7-16-14(12-15)4-6-18-17(16)10-11-22(3)19(18)8-9-20(22)23/h5,7,12-13,17-19H,4,6,8-11H2,1-3H3/t17-,18-,19+,22+/m1/s1 |
| InChIKey |
QNUZDQRXFIQUMH-IWQHBPENSA-N |
| Molecular Weight |
340.463 g/mol |
| SMILES |
C1(=CC=C2C(=C1)CC[C@]1([C@@]3(CCC([C@@]3(C)CC[C@]21[H])=O)[H])[H])OC(C(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.931245 |
