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Molecule
Androstanedione
CAS: 846-46-8 · C19H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 846-46-8
- Molecular Formula
- C19H28O2
- Molecular Mass
- 288.43 g/mol
Identifiers
CAS Registry Number
846-46-8
SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI Key
RAJWOBJTTGJROA-WZNAKSSCSA-N
InChI
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
Names and Synonyms
- Androstanedione Common Name
- Androstane-3,17-dione, (5α)- Synonym
- 5α-Androstane-3,17-dione Synonym
- 5α-Androstanedione Synonym
- (5α)-Androstane-3,17-dione Synonym
- Androstane-3,17-dione Synonym
- 5α-Androsta-3,17-dione Synonym
- NSC 60796 Synonym
- NSC 9897 Synonym
- Dihydroandrostenedione Synonym
- DHA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.43 g/mol | CAS Common Chemistry |
| 288.43100000000004 g/mol | RDKit | |
| 288.431 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Androstanedione | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC2(C)C(C1)CCC3C4CCC(=O)C4(C)CCC32 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RAJWOBJTTGJROA-WZNAKSSCSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | (5α)-Androstane-3,17-dione | CAS Common Chemistry |
| Androstanedione | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.167300000000004 | RDKit |
| 4.1673 | RDKit | |
| Molar Refractivity | 81.74100000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 288.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 288.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28O2.
