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4,16-Androstadien-3-one
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Name

4,16-Androstadien-3-one

 EINECS N/A
CAS No. 4075-07-4 Density 1.07 g/cm3
PSA 17.07000 LogP 4.68440
Solubility N/A Melting Point 131.5-133.5 °C
Formula C19H26O Boiling Point 390.3 °C at 760mmHg
Molecular Weight 270.415 Flash Point 179.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4075-07-4 (4,16-Androstadien-3-one) Hazard Symbols N/A
Synonyms

4,16-Androstadien-3-one;Androstadienone;NSC 93234;D4,16-Androstadien-3-one;

Article Data 24

4,16-Androstadien-3-one Synthetic route

19865-18-0

17β-methoxycarbonyloxy-androst-4-en-3-one

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
In toluene at 460℃;90%
In acetone; toluene90%
3396-11-0

cesium acetate

182243-71-6

Chloro-methanesulfonic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

A

4075-07-4

4,16-androstadien-3-one

B

1425-09-8

3-oxoandrost-4-en-17α-yl acetate

Conditions
ConditionsYield
With 18-crown-6 ether In benzene for 72h; Heating;A 10%
B 76%
182243-71-6

Chloro-methanesulfonic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

A

4075-07-4

4,16-androstadien-3-one

B

1425-09-8

3-oxoandrost-4-en-17α-yl acetate

Conditions
ConditionsYield
With 18-crown-6 ether; cesium acetate In benzene for 72h; Heating;A 10%
B 76%
1255-57-8

17β-tosyloxyandrostan-4-en-3-one

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
Stage #1: 17β-tosyloxyandrostan-4-en-3-one With tetrabutylammonium acetate In 1-methyl-pyrrolidin-2-one at 160℃; for 4h;
Stage #2: With potassium hydroxide In ethanol at 20℃; for 48h;		61%
With aluminum oxide In benzene for 20h; Heating;
120-72-9

indole

100772-35-8

17-iodoandrosta-4,16-dien-3-one

A

17-(1H-indol-1-yl)androsta-4,16-dien-3-one

B

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
With copper(l) iodide; 2,2,6,6-tetramethylheptane-3,5-dione; potassium carbonate In dimethyl sulfoxide at 100℃; for 24h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere;A 55%
B 15 %Spectr.
With copper(l) iodide; potassium carbonate; butane-2,3-dione dioxime In dimethyl sulfoxide at 100℃; for 24h; Reagent/catalyst; Inert atmosphere;A 8 %Spectr.
B 72 %Spectr.

bis(androst-4-en-3-on)-17β-yl oxalate

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
at 600℃; under 0.00750075 Torr; for 1h; Flash vacuum pyrolysis;29%
36025-82-8

3-oxoandrost-4-en-17α-yl benzoate

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
at 300℃; Erhitzen unter Stickstoff;
at 300℃;
1224-94-8

HAD

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
With cyclohexanone; aluminum isopropoxide; toluene
58-22-0

testosterone

4075-07-4

4,16-androstadien-3-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 76 percent / pyridine; various solvent(s) / 24 h / 0 °C
2: 90 percent / toluene / 460 °C
View Scheme
(i) MeSO2Cl, Py, (ii) LiCl, DMF; Multistep reaction;
159949-15-2

testosterone triflate

A

17α-Azido-androst-4-en-3-on

B

38978-06-2

17-methyl-18-norandrosta-4,13(17)-dien-3-one

C

4075-07-4

4,16-androstadien-3-one

D

17β-Methyl-18-norandrosta-4,13-dien-3-on

Conditions
ConditionsYield
With lithium azide In N,N-dimethyl-formamide at 25℃; for 0.5h; Substitution;

4,16-Androstadien-3-one Specification

The IUPAC name of 4,16-Androstadien-3-one is (8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 4075-07-4, it is also named as Androsta-4,16-dien-3-one (8CI)(9CI). It has strong pheromone-like activities in humans. And it is a metabolite of the sex hormone testosterone. However, this chemical does not exhibit any known androgenic or anabolic effects.

The other characteristics of 4,16-Androstadien-3-one can be summarized as: (1)ACD/LogP: 5.03; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.559; (8)Molar Refractivity: 81.51 cm3; (9)Molar Volume: 252.2 cm3; (10)Polarizability: 32.31×10-24 cm3; (11)Surface Tension: 40.4 dyne/cm; (12)Flash Point: 179.2 °C; (13)Enthalpy of Vaporization: 63.97 kJ/mol; (14)Boiling Point: 390.3 °C at 760 mmHg; (15)Vapour Pressure: 2.69E-06 mmHg at 25°C; (16)Tautomer Count: 5; (17)Exact Mass: 270.198365; (18)MonoIsotopic Mass: 270.198365; (19)Topological Polar Surface Area: 17.1; (20)Heavy Atom Count: 20; (21)Complexity: 514; (22)Defined Atom StereoCenter Count: 5.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C4\C=C3/C(C)(C2CCC1(/C=C\CC1C2CC3)C)CC4
2. InChI:InChI=1/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3 
3. InChIKey:HNDHDMOSWUAEAW-UHFFFAOYAK

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