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5Α-Androst-2-En-17-One
CAS: 963-75-7 | C19H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
963-75-7
Molecular Formula:
C19H28O
Molecular Mass:
272.43 g/mol
Names and Synonyms:
5Α-Androst-2-En-17-One
Androst-2-en-17-one, (5α)-
5α-Androst-2-en-17-one
(5α)-Androst-2-en-17-one
Ba 2662
17-Oxo-5α-androst-2-ene
NSC 44506
NSC 80614
5α-Androst-2-ene-17-one
5alpha-androst-2-en-17-one
Identifiers:
SMILES:
C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
Key Properties
Melting Point
106-108 °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 | 272.43 g/mol | CAS Common Chemistry |
| 272.432 g/mol | RDKit | |
| 272.214015516 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3CCC4CC=CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISJVDMWNISUFRJ-HKQXQEGQSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C | CAS Common Chemistry |
| Name | 5α-Androst-2-en-17-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.764300000000004 | RDKit |
| Molar Refractivity | 81.25700000000005 | RDKit |
