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| CAS No.: | 4642-95-9 |
|---|---|
| Name: | Trendione |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C18H20O2 |
| Molecular Weight: | 268.356 |
| Synonyms: | (8S,13R,14S)-13-Methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;Estra-4,9,11-triene-3,17-dione; |
| Density: | 1.193 g/cm3 |
| Melting Point: | 140℃ |
| Boiling Point: | 489.403 °C at 760 mmHg |
| Flash Point: | 181.316 °C |
| PSA: | 34.14000 |
| LogP: | 3.53750 |
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- 78-39-7
Triethyl orthoacetate
A
- 1089-80-1
3-hydroxy-estra-1,3,5(10),9(11)-tetraen-17-one
B
- 4642-95-9
Trendione
C
- 135215-65-5
ethyl 3,17-dioxoandrosta-4(5),9(11)-diene-19-carboxylate
| Conditions | Yield |
|---|---|
| In propionic acid at 137℃; for 4h; | A 2% B 2% C 81% |
- 10161-33-8
trenbolone
- 4642-95-9
Trendione
| Conditions | Yield |
|---|---|
| With Dess-Martin periodane In dichloromethane at 20℃; for 0.5h; | 76% |
| With oxalyl dichloride; dimethyl sulfoxide; triethylamine Swern oxidation; |
A
- 1089-80-1
3-hydroxy-estra-1,3,5(10),9(11)-tetraen-17-one
B
- 4642-95-9
Trendione
C
- 160346-86-1
11β-mercapto estra-4,9-diene-3,17-dione
| Conditions | Yield |
|---|---|
| With perchloric acid; hydrogen sulfide In dichloromethane at 0℃; for 0.25h; |
| Conditions | Yield |
|---|---|
| With triethylamine; toluene-4-sulfonic acid In tetrahydrofuran; nitrogen; ethyl acetate | A n/a B 69% |
| Conditions | Yield |
|---|---|
| Stage #1: Trendione With hydrogenchloride In ethylene glycol at 10 - 60℃; for 10h; Autoclave; Stage #2: allylmagnesium bromide In tetrahydrofuran; diethyl ether at 0℃; for 6h; Temperature; Solvent; Autoclave; | 65% |
| Conditions | Yield |
|---|---|
| Stage #1: Trendione With hydrogenchloride In ethylene glycol at 25 - 60℃; for 10h; Autoclave; Stage #2: allylmagnesium bromide In tetrahydrofuran; diethyl ether at 0℃; for 5h; Autoclave; | 60% |
- 4642-95-9
Trendione
- 946848-69-7
C20H26O5
| Conditions | Yield |
|---|---|
| With osmium(VIII) oxide; 4-methylmorpholine N-oxide In tetrahydrofuran; water; tert-butyl alcohol | 55% |
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid; orthoformic acid triethyl ester |
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Specification
The Trendione, with the CAS registry number 4642-95-9, is also known as (8S,13R,14S)-13-Methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione. This chemical's molecular formula is C18H20O2 and molecular weight is 268.35. What's more, its systematic name is Estra-4,9,11-triene-3,17-dione.
Physical properties of Trendione are: (1)ACD/LogP: 2.378; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.76; (6)ACD/BCF (pH 7.4): 37.76; (7)ACD/KOC (pH 5.5): 468.21; (8)ACD/KOC (pH 7.4): 468.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 76.465 cm3; (15)Molar Volume: 224.986 cm3; (16)Polarizability: 30.313×10-24cm3; (17)Surface Tension: 46.42 dyne/cm; (18)Density: 1.193 g/cm3; (19)Flash Point: 181.316 °C; (20)Enthalpy of Vaporization: 75.571 kJ/mol; (21)Boiling Point: 489.403 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of Trendione: this chemical can be prepared by 1,1,1-triethoxy-ethane and 11b-hydroxyestr-4,10-diene-3,17-dione at the temperature of 137 °C. This reaction will need solvent propionic acid with the reaction time of 4 hours. The yield is about 81%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/C(=C2/C=C\[C@@]1(C(=O)CC[C@H]1[C@@H]2CC3)C)CC4
(2)Std. InChI: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1
(3)Std. InChIKey: KBSXJBBFQODDTQ-RYRKJORJSA-N