CAS No.37845-05-9,3-ETHYLADAMANTANE-1-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37845-05-9
Name:	3-ETHYLADAMANTANE-1-CARBOXYLIC ACID
Article Data:	2

Formula:	C₁₃H₂₀O₂
Molecular Weight:	208.301
Synonyms:	1-Ethyladamantane-3-carboxylicacid;3-Ethyl-1-adamantanecarboxylic acid;
Density:	1.165 g/cm³
Melting Point:	94-96°C
Boiling Point:	327.8 °C at 760 mmHg
Flash Point:	155.3 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Safety:	24/25
PSA:	37.30000
LogP:	3.06760

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- China (Mainland)(12)
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Specification

The Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl-, with CAS registry number 37845-05-9, belongs to the following product category: Chiral. This chemical is a kind of white to light yellow crystal powder. When use this chemical, avoid contact with skin and eyes. And the chemical formula of this chemical is C₁₃H₂₀O₂.

Physical properties of Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-ethyl: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 1.1; (5)ACD/BCF (pH 5.5): 62.09; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 417.56; (8)ACD/KOC (pH 7.4): 6.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 57.45 cm³; (15)Molar Volume: 178.7 cm³; (16)Polarizability: 22.77×10^-24cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.165 g/cm³; (19)Flash Point: 155.3 °C; (20)Enthalpy of Vaporization: 62.67 kJ/mol; (21)Boiling Point: 327.8 °C at 760 mmHg; (22)Vapour Pressure: 3.92E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C13CC2CC(CC(C1)(C2)CC)C3
(2)InChI: InChI=1/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
(3)InChIKey: ZJBLNYRNJSFPQO-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
(5)Std. InChIKey: ZJBLNYRNJSFPQO-UHFFFAOYSA-N