CAS No.1150-90-9,Estratetraenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1150-90-9
Name:	Estratetraenol

Formula:	C₁₈H₂₂O
Molecular Weight:	254.372
Synonyms:	Compound742;
Density:	1.111 g/cm³
Melting Point:	130-131.5 °C
Boiling Point:	400.2 °C at 760mmHg
Flash Point:	180.6 °C
PSA:	20.23000
LogP:	4.41440

Raw Materials

50-28-2

55105-93-6

53-16-7

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Specification

The IUPAC name of Estratetraenol is (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol. With the CAS registry number 1150-90-9, it is also named as 1,3,5,(10),16-Estratetraen-3-ol. And it is produced by women that has been described as having pheromone-like activities in primates, including humans.

The other characteristics of Estratetraenol can be summarized as: (1)ACD/LogP: 5.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.72; (4)ACD/LogD (pH 7.4): 5.72; (5)ACD/BCF (pH 5.5): 13136.46; (6)ACD/BCF (pH 7.4): 13136.46; (7)ACD/KOC (pH 5.5): 30874.14; (8)ACD/KOC (pH 7.4): 30874.14; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 77.52 cm³; (14)Molar Volume: 228.9 cm³; (15)Polarizability: 30.73×10^-24 cm³; (16)Surface Tension: 47.1 dyne/cm; (17)Enthalpy of Vaporization: 67.64 kJ/mol; (18)Vapour Pressure: 5.59E-07 mmHg at 25°C; (19)Tautomer Count: 9; (20)Exact Mass: 254.167065; (21)MonoIsotopic Mass: 254.167065; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 19; (24)Complexity: 387; (25)Defined Atom StereoCenter Count: 4.

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1cc4c(cc1)[C@H]3CC[C@@]2(/C=C\C[C@H]2[C@@H]3CC4)C
2. InChI:InChI=1/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1
3. InChIKey:CRMOMCHYBNOFIV-BDXSIMOUBV