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Androst-4-en-3-one,17-(2-methyl-1-oxopropoxy)-, (17b)- (1169-49-9)

Identification
Name:Androst-4-en-3-one,17-(2-methyl-1-oxopropoxy)-, (17b)-
Synonyms:Testosterone,isobutyrate (6CI,7CI,8CI);Isobutyric acid, ester with testosterone (8CI);17b-(Isobutyroxy)androst-4-en-3-one;3-Oxoandrost-4-en-17b-yl isobutyrate;Agovirin-Depot;Perandren M;Testocryst;Testosterone17-isobutyrate;Testosterone 2-methylpropanoate;Testosterone2-methylpropionate;
CAS:1169-49-9
EINECS: 214-622-7
Molecular Formula: C23H34O3
Molecular Weight: 358.51
InChI: InChI=1/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1
Molecular Structure: (C23H34O3) Testosterone,isobutyrate (6CI,7CI,8CI);Isobutyric acid, ester with testosterone (8CI);17b-(Isobutyro...
Properties
Density:1.09 g/cm3
Refractive index:1.533
Specification:

The Testosterone isobutyrate, with CAS registry number 1169-49-9, has the systematic name of (17β)-3-oxoandrost-4-en-17-yl 2-methylpropanoate. And its IUPAC name 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] 2-methylpropanoate.

Physical properties about this chemical are: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.25; (4)ACD/LogD (pH 7.4): 5.25; (5)ACD/BCF (pH 5.5): 5752.49; (6)ACD/BCF (pH 7.4): 5752.49; (7)ACD/KOC (pH 5.5): 17096.09; (8)ACD/KOC (pH 7.4): 17096.09; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 101.93 cm3; (15)Molar Volume: 328 cm3; (16)Polarizability: 40.41×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Enthalpy of Vaporization: 72.37 kJ/mol; (19)Vapour Pressure: 9.72E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)C(C)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
(2)InChI: InChI=1/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1
(3)InChIKey: PYHZLMFTKOTWGQ-WAUHAFJUBU
(4)Std. InChI: InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1
(5)Std. InChIKey: PYHZLMFTKOTWGQ-WAUHAFJUSA-N

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