Back to Search
Molecule
Allylestrenol
CAS: 432-60-0 · C21H32O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 432-60-0
- Molecular Formula
- C21H32O
- Molecular Mass
- 300.49 g/mol
Identifiers
CAS Registry Number
432-60-0
SMILES
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChI Key
ATXHVCQZZJYMCF-XUDSTZEESA-N
InChI
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
Names and Synonyms
- Allylestrenol Synonym
- Estr-4-en-17-ol, 17-(2-propen-1-yl)-, (17β)- Synonym
- Estr-4-en-17β-ol, 17-allyl- Synonym
- Estr-4-en-17-ol, 17-(2-propenyl)-, (17β)- Synonym
- (17β)-17-(2-Propen-1-yl)estr-4-en-17-ol Synonym
- Allylestrenol Synonym
- 17α-Allylestr-4-en-17β-ol Synonym
- 17α-Allyl-17β-hydroxy-Δ4-estren Synonym
- Gestanin Synonym
- Gestanon Synonym
- 17α-Allylestrenol Synonym
- Gestanol Synonym
- Orageston Synonym
- Turinal Synonym
- 17α-Allyl-4-oestren-17β-ol Synonym
- NSC 37723 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.49 g/mol | CAS Common Chemistry |
| 300.48600000000005 g/mol | RDKit | |
| 300.486 g/mol | RDKit | |
| Canonical SMILES | OC1(CC=C)CCC2C3CCC4=CCCCC4C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Allylestrenol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.2564000000000055 | RDKit |
| 5.2564 | RDKit | |
| Molar Refractivity | 91.46680000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 300.245315644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 300.49 g/mol. Edit any field — others recompute live.
