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(+)-Estr-4-Ene-3,17-Dione
CAS: 734-32-7 | C18H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
734-32-7
Molecular Formula:
C18H24O2
Molecular Mass:
272.39 g/mol
Names and Synonyms:
(+)-Estr-4-Ene-3,17-Dione
Estr-4-ene-3,17-dione
3,17-Dioxo-19-norandrost-4-ene
Δ4-Estrene-3,17-dione
19-Norandrost-4-ene-3,17-dione
19-Norandrostenedione
(+)-19-Norandrost-4-en-3,17-dione
d-19-Norandrost-4-ene-3,17-dione
(+)-Estr-4-ene-3,17-dione
(+)-19-Norandrost-4-ene-3,17-dione
19-Nor-4-androstenedione
NSC 12164
Nordione
Identifiers:
SMILES:
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChI:
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1
Key Properties
Melting Point
169-170.5 °C @ Solvent: Cyclohexane
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 | 272.39 g/mol | CAS Common Chemistry |
| 272.388 g/mol | RDKit | |
| 272.177630008 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C(=O)CCC34)C)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JRIZOGLBRPZBLQ-QXUSFIETSA-N | CAS Common Chemistry |
| Melting Point | 169-170.5 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | (+)-Estr-4-ene-3,17-dione | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.697300000000002 | RDKit |
| Molar Refractivity | 77.10000000000004 | RDKit |
