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13-Ethylgon-4-Ene-3,17-Dione
CAS: 21800-83-9 | C19H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21800-83-9
Molecular Formula:
C19H26O2
Molecular Mass:
286.42 g/mol
Names and Synonyms:
13-Ethylgon-4-Ene-3,17-Dione
Gon-4-ene-3,17-dione, 13-ethyl-
13-Ethylgon-4-ene-3,17-dione
13β-Ethylgon-4-en-3,17-dione
(+)-13-Ethylgon-4-ene-3,17-dione
13β-Ethylgon-4-ene-3,17-dione
18-Methyl-19-norandrost-4-ene-3,17-dione
(+)-13β-Ethylgon-4-ene-3,17-dione
18-Methylestr-4-ene-3,17-dione
18a-Homo-19-norandrost-4-ene-3,17-dione
Identifiers:
SMILES:
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChI:
InChI=1S/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/m0/s1
Key Properties
Melting Point
175-176 °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 | 286.42 g/mol | CAS Common Chemistry |
| 286.415 g/mol | RDKit | |
| 286.193280072 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C(=O)CCC34)CC)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBLHOJQRZNGHLQ-ATIFRJIPSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | 13-Ethylgon-4-ene-3,17-dione | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.087400000000003 | RDKit |
| Molar Refractivity | 81.71700000000004 | RDKit |
