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Androsta-1,4,6-Triene-3,17-Dione
CAS: 633-35-2 | C19H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
633-35-2
Molecular Formula:
C19H22O2
Molecular Mass:
282.38 g/mol
Names and Synonyms:
Androsta-1,4,6-Triene-3,17-Dione
Androsta-1,4,6-triene-3,17-dione
Δ1,4,6-Androstriene-3,17-dione
1,4,6-Androstatrien-3,17-dione
Androstatrienedione
Identifiers:
SMILES:
C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H22O2/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/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Key Properties
Melting Point
165-166 °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 | 282.38 g/mol | CAS Common Chemistry |
| 282.383 g/mol | RDKit | |
| 282.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(C=CC3C2CCC4(C(=O)CCC34)C)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H22O2/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/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKVSUQWCZQBWCP-QAGGRKNESA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Androsta-1,4,6-triene-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 | 3.639400000000003 | RDKit |
| Molar Refractivity | 81.52900000000004 | RDKit |
