| Melting point |
153-155 °C(lit.) |
| Boiling point |
390.58°C (rough estimate) |
| alpha |
+2～+8°(D/20℃)(c=1, 1,4-dioxane) |
| Density |
1.0865 (rough estimate) |
| refractive index |
1.4900 (estimate) |
| storage temp. |
Sealed in dry,2-8°C |
| solubility |
Acetonitrile: 1 mg/ml; Ethanol: 1 mg/ml; Methanol: 1 mg/ml |
| form |
Solid |
| pka |
13.10±0.40(Predicted) |
| color |
White to off-white |
| optical activity |
[α]15/D +3°, c = 2 in dioxane |
| Merck |
5917 |
| BRN |
2625905 |
| Henry's Law Constant |
2.2×103 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI |
1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 |
| InChIKey |
IMSSROKUHAOUJS-MJCUULBUSA-N |
| SMILES |
COc1ccc2C3CC[C@@]4(C)C(CC[C@@]4(O)C#C)C3CCc2c1 |
| CAS DataBase Reference |
72-33-3(CAS DataBase Reference) |
| NIST Chemistry Reference |
Mestranol(72-33-3) |
| EPA Substance Registry System |
Mestranol (72-33-3) |
