CAS No.122661-59-0,Ethyl 3-hydroxyadaMantancarboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122661-59-0
Name:	Ethyl 3-hydroxyadaMantancarboxylate

Formula:	C₁₃H₂₀O₃
Molecular Weight:	224.2961
Synonyms:	Ethyl 3-hydroxyadamantane-1-carboxylate;tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-hydroxy-, ethyl ester;
Density:	1.245 g/cm³
Boiling Point:	311.3 °C at 760 mmHg
Flash Point:	125.4 °C
PSA:	46.53000
LogP:	1.88080

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Specification

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[3.3.1.1^3,7]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