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Androst-4-Ene-3,6,17-Trione
CAS: 2243-06-3 | C19H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2243-06-3
Molecular Formula:
C19H24O3
Molecular Mass:
300.40 g/mol
Names and Synonyms:
Androst-4-Ene-3,6,17-Trione
Androst-4-ene-3,6,17-trione
4-Androstene-3,6,17-trione
Identifiers:
SMILES:
C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
Key Properties
Melting Point
216-217 °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 | 300.40 g/mol | CAS Common Chemistry |
| 300.398 g/mol | RDKit | |
| 300.17254462799997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=O)CC3C4CCC(=O)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJMNEPMSGCRSRC-IEVKOWOJSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | Androst-4-ene-3,6,17-trione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 3.2664000000000017 | RDKit |
| Molar Refractivity | 82.10700000000004 | RDKit |
