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Molecule
Androsta-1,4-Diene-3,17-Dione
CAS: 897-06-3 · C19H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 897-06-3
- Molecular Formula
- C19H24O2
- Molecular Mass
- 284.40 g/mol
Identifiers
CAS Registry Number
897-06-3
SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI Key
LUJVUUWNAPIQQI-QAGGRKNESA-N
InChI
InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Names and Synonyms
- Androsta-1,4-Diene-3,17-Dione Synonym
- Androsta-1,4-diene-3,17-dione Synonym
- Δ1,4-Androstadiene-3,17-dione Synonym
- Androstadienedione Synonym
- Androsta-1,4-dien-3,17-dione Synonym
- 1-Dehydroandrostenedione Synonym
- Androstane-1,4-diene-3,17-dione Synonym
- NSC 49080 Synonym
- Boldione Synonym
- (+)-Androsta-1,4-diene-3,17-dione Synonym
- BDION Synonym
- 1,4-Androstadiendione Synonym
- Boldienone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.40 g/mol | CAS Common Chemistry |
| 284.399 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2CCC4(C(=O)CCC34)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Androsta-1,4-diene-3,17-dione | 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 | 3.863400000000003 | RDKit |
| 3.8634 | RDKit | |
| Molar Refractivity | 81.62300000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 284.177630008 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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| 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.
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MW = 284.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24O2.
