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| CAS No.: | 18339-16-7 |
|---|---|
| Name: | 5ALPHA-ANDROST-16-EN-3-ONE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C19H28O |
| Molecular Weight: | 272.431 |
| Synonyms: | 5a-Androst-16-en-3-one (7CI,8CI);Androstenone (6CI);5a-Androst-16-ene-3-one;5a-Androstenone;E 282; |
| EINECS: | 242-220-1 |
| Density: | 1.032 g/cm3 |
| Melting Point: | 140-145 °C(lit.) |
| Boiling Point: | 371.6 °C at 760 mmHg |
| Flash Point: | 157.7 °C |
| Appearance: | white crystals |
| PSA: | 17.07000 |
| LogP: | 4.76430 |
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Specification
The IUPAC name of Androst-16-en-3-one is (5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 18339-16-7, it is also named as 5alpha-Androst-16-en-3-one. And this chemical is an unpleasant, sweaty, urinous smell, a woody smell, or even a pleasant floral smell. What's more, it is a steroid found in both male and female sweat and urine. It is also found in boar's saliva, and in celery cytoplasm. In humans, Androst-16-en-3-one also has been suggested to be a pheromone.
The other characteristics of Androst-16-en-3-one can be summarized as: (1)ACD/LogP: 5.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 5.31; (5)ACD/BCF (pH 5.5): 6338.57; (6)ACD/BCF (pH 7.4): 6338.57; (7)ACD/KOC (pH 5.5): 18325.56; (8)ACD/KOC (pH 7.4): 18325.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 81.5 cm3; (14)Molar Volume: 263.9 cm3; (15)Polarizability: 32.31×10-24 cm3; (16)Surface Tension: 36.8 dyne/cm; (17)Enthalpy of Vaporization: 61.87 kJ/mol; (18)Vapour Pressure: 1.02E-05 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 272.214016; (21)MonoIsotopic Mass: 272.214016; (22)Topological Polar Surface Area: 17.1; (23)Heavy Atom Count: 20; (24)Complexity: 464; (25)Defined Atom StereoCenter Count: 6.
Uses of Androst-16-en-3-one: The products contain human sexual pheromones and can act as an aphrodisiac. These products are the subject of marketing by mass unsolicited e-mail and typically contain deceitful claims.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4C[C@@H]3CC[C@@H]2[C@H](CC[C@@]1(/C=C\C[C@H]12)C)[C@@]3(C)CC4
2. InChI:InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
3. InChIKey:HFVMLYAGWXSTQI-QYXZOKGRBP