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5721-91-5

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Basic Information
CAS No.: 5721-91-5
Name: Testosterone decanoate
Molecular Structure:
Molecular Structure of 5721-91-5 (Testosterone decanoate)
Formula: C29H46O3
Molecular Weight: 442.6737
Synonyms: Testosterone,decanoate (6CI,7CI,8CI);Decanoic acid, ester with testosterone (8CI);17b-Hydroxyandrost-4-en-3-one decanoate;NSC 26642;Testosterone 17-caprinate;Testosterone 17-decanoate;Testosterone caprate;Testosterone caprinate;Testosterone Decaonate;Androst-4-en-3-one,17-[(1-oxodecyl)oxy]-, (17b)-;
EINECS: 227-226-4
Density: 1.04 g/cm3
Melting Point: 38 °C
Boiling Point: 539.2 °C at 760 mmHg
Flash Point: 226.4 °C
Solubility:
Appearance: White or yellow-white crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-40
Safety: 22-36
Transport Information:
PSA: 43.37000
LogP: 7.57080
Synthetic route
58-22-0

testosterone

112-13-0

n-decanoyl chloride

5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

Conditions
ConditionsYield
With pyridine Ambient temperature;85%
With immobilized p-toluenesulfonic acid polymer bound macroporous In neat (no solvent) at 100℃; for 0.0416667h; Microwave irradiation; Sealed tube; Green chemistry;66%
334-48-5

1-decanoic acid

58-22-0

testosterone

5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

Conditions
ConditionsYield
at 200℃;
356-42-3

2,2,3,3,3-pentafluoropropanoic anhydride

5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

Decanoic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(2,2,3,3,3-pentafluoro-propionyloxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

Conditions
ConditionsYield
at 70℃; for 0.25h;
24589-78-4

N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide

5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

Decanoic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilanyloxy-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

Conditions
ConditionsYield
With ammonium iodide; 1,4-dithio-erythritol at 60℃; for 0.25h;
5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

407-25-0

trifluoroacetic anhydride

Decanoic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(2,2,2-trifluoro-acetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

Conditions
ConditionsYield
at 70℃; for 0.25h;
5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

336-59-4

heptafluorobutyric anhydride

Decanoic acid (8R,9S,10R,13S,14S,17S)-3-(2,2,3,3,4,4,4-heptafluoro-butyryloxy)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

Conditions
ConditionsYield
at 70℃; for 0.25h;
5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

Decanoic acid (8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl ester

Conditions
ConditionsYield
With hydrogen; platinum(IV) oxide In acetic acid for 1h; Ambient temperature;
5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

3-oxo-5α-androstan-17β-yl decanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / PtO2 / acetic acid / 1 h / Ambient temperature
2: Jones reagent / acetone / 0.08 h
View Scheme
5721-91-5

3-oxoandrost-4-en-17β-yl decanoate

3-oxo-5β-androstan-17β-yl decanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / PtO2 / acetic acid / 1 h / Ambient temperature
2: Jones reagent / acetone / 0.08 h
View Scheme
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Specification

1. Introduction of Testosterone decanoate

The IUPAC name of Testosterone decanoate is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate. With the CAS registry number 5721-91-5, it is also named as 17beta-Hydroxyandrost-4-en-3-one decanoate. The product's categorie is steroids. Additionally, it is white or yellow-white crystalline powder which is used as pharmaceutical raw material.

2. Properties of Testosterone decanoate

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.62; (4)ACD/LogD (pH 7.4): 8.62; (5)#H bond acceptors: 3; (6)#Freely Rotating Bonds: 10; (7)Index of Refraction: 1.523; (8)Molar Refractivity: 129.74 cm3; (9)Molar Volume: 424.2 cm3; (10)Polarizability: 51.43×10-24 cm3; (11)Surface Tension: 40.9 dyne/cm; (12)Enthalpy of Vaporization: 81.66 kJ/mol; (13)Vapour Pressure: 1.08E-11 mmHg at 25°C; (14)Rotatable Bond Count: 10; (15)Tautomer Count: 5; (16)Exact Mass: 442.344695; (17)MonoIsotopic Mass: 442.344695; (18)Topological Polar Surface Area: 43.4; (19)Heavy Atom Count: 32; (20)Complexity: 724.

3. Structure Descriptors of Testosterone decanoate

You could convert the following datas into the molecular structure:
1). SMILES:O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)CCCCCCCCC)CC[C@H]3[C@@H]1CC2)C)(C)CC4
2). InChI:InChI=1/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1.

4. Safety Information of Testosterone decanoate

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed, so peopel should not breathe dust. And Testosterone decanoate has limited evidence of a carcinogenic effect. If you want to contact this product, you must wear suitable protective clothing.

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