Ethyl 3-hydroxy-1-adamantanecarboxylate CAS NO.122661-59-0

The Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-hydroxy-, ethyl ester, with the CAS registry number 122661-59-0, has the systematic name of tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-hydroxy-, ethyl ester. It is also called Ethyl 3-hydroxyadamantane-1-carboxylate. The molecular formula of the chemical is C13H20O3.

The characteristics of Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-hydroxy-, ethyl ester are as followings: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 14.52; (6)ACD/BCF (pH 7.4): 14.52; (7)ACD/KOC (pH 5.5): 236.19; (8)ACD/KOC (pH 7.4): 236.19; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 59.19 cm3; (15)Molar Volume: 180 cm3; (16)Polarizability: 23.46×10-24cm3; (17)Surface Tension: 56.2 dyne/cm; (18)Density: 1.245 g/cm3; (19)Flash Point: 125.4 °C; (20)Enthalpy of Vaporization: 64.03 kJ/mol; (21)Boiling Point: 311.3 °C at 760 mmHg; (22)Vapour Pressure: 5.04E-05 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:

(1)SMILES: CCOC(=O)C13CC2CC(O)(C1)CC(C2)C3

(2)InChI: InChI=1/C13H20O3/c1-2-16-11(14)12-4-9-3-10(5-12)7-13(15,6-9)8-12/h9-10,15H,2-8H2,1H3

(3)InChIKey: VVWVYPCOMWTLII-UHFFFAOYAV