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Molecule
Androstenedione
CAS: 63-05-8 · C19H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63-05-8
- Molecular Formula
- C19H26O2
- Molecular Mass
- 286.42 g/mol
Identifiers
CAS Registry Number
63-05-8
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI Key
AEMFNILZOJDQLW-QAGGRKNESA-N
InChI
InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Names and Synonyms
- Androstenedione Common Name
- Androst-4-ene-3,17-dione Synonym
- Androstenedione Synonym
- SKF 2170 Synonym
- 3,17-Dioxoandrost-4-ene Synonym
- 17-Ketotestosterone Synonym
- Fecundin Synonym
- Δ4-Androstene-3,17-dione Synonym
- NSC 9563 Synonym
- 4-Androstene-3,17-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.42 g/mol | CAS Common Chemistry |
| 286.415 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Androstenedione | 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 | 4.087400000000003 | RDKit |
| 4.0874 | RDKit | |
| Molar Refractivity | 81.71700000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7895 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 286.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 286.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H26O2.
