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Allylestrenol
CAS: 432-60-0 | C21H32O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
432-60-0
Molecular Formula:
C21H32O
Molecular Mass:
300.49 g/mol
Names and Synonyms:
Allylestrenol
Estr-4-en-17-ol, 17-(2-propen-1-yl)-, (17β)-
Estr-4-en-17β-ol, 17-allyl-
Estr-4-en-17-ol, 17-(2-propenyl)-, (17β)-
(17β)-17-(2-Propen-1-yl)estr-4-en-17-ol
Allylestrenol
17α-Allylestr-4-en-17β-ol
17α-Allyl-17β-hydroxy-Δ4-estren
Gestanin
Gestanon
17α-Allylestrenol
Gestanol
Orageston
Turinal
17α-Allyl-4-oestren-17β-ol
NSC 37723
Identifiers:
SMILES:
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
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
Key Properties
Melting Point
80 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.49 g/mol | CAS Common Chemistry |
| 300.48600000000005 g/mol | RDKit | |
| 300.245315644 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 |
| Molar Refractivity | 91.46680000000006 | RDKit |
