Basic information
- Name:
Androst-4-ene-17-carboxylicacid, 3-oxo-, methyl ester, (17b)-
- Superlist Name:
- Methyl 3-oxo-4-androstene-17beta-carboxylate
- CAS No.:
2681-55-2
- Molecular Structure:
- Formula:
- C21H30O3
- Molecular Weight:
- 330.46
- Synonyms:
- Androst-4-ene-17b-carboxylic acid, 3-oxo-, methylester (7CI,8CI);4-Androsten-3-one 17b-carboxylic acid methyl ester;L 589.170;Methyl 4-androsten-3-one 17b-carboxylate;Org 7329-0;
- Density:
- 1.12 g/cm3
- Boiling Point:
- 441.8 °C at 760 mmHg
- Flash Point:
- 191.5 °C
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Specification
The CAS register number of Methyl 3-oxo-4-androstene-17beta-carboxylate is 2681-55-2. It also can be called as Androst-4-ene-17-carboxylicacid, 3-oxo-, methyl ester, (17b)- and the IUPAC name about this chemical is methyl(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate. The molecular formula about this chemical is C21H30O3 and the molecular weight is 330.46.
Physical properties about Methyl 3-oxo-4-androstene-17beta-carboxylate are: (1)ACD/LogP: 4.37; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1235.98; (5)ACD/BCF (pH 7.4): 1235.98; (6)ACD/KOC (pH 5.5): 5686.7; (7)ACD/KOC (pH 7.4): 5686.7; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.37Å2; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 92.69 cm3; (13)Molar Volume: 295 cm3; (14)Polarizability: 36.74x10-24cm3; (15)Surface Tension: 42.2 dyne/cm; (16)Enthalpy of Vaporization: 69.92 kJ/mol; (17)Boiling Point: 441.8 °C at 760 mmHg; (18)Vapour Pressure: 5.28E-08 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](C(=O)OC)CC[C@H]3[C@@H]1CC2)C)(C)CC4
(2)InChI: InChI=1/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
(3)InChIKey: XWFWMYFLNHTEBF-YFWFAHHUBB
(4)Std. InChI: InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
(5)Std. InChIKey: XWFWMYFLNHTEBF-YFWFAHHUSA-N