CAS No.14670-94-1,3,5-DIMETHYLADAMANTANE-1-CARBOXYLIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	14670-94-1
Name:	3,5-DIMETHYLADAMANTANE-1-CARBOXYLIC ACID
Article Data:	9

Formula:	C₁₃H₂₀O₂
Molecular Weight:	208.301
Synonyms:	1-Adamantanecarboxylicacid, 3,5-dimethyl- (7CI,8CI);3,5-Dimethyl-1-adamantanecarboxylic acid;3,5-Dimethyltricyclo[3.3.1.13,7]decane-1-carboxylic acid;3,5-Dimethyladamantane-1-carboxylic acid;
Density:	1.183 g/cm³
Melting Point:	89-90 °C
Boiling Point:	324.1 °C at 760 mmHg
Flash Point:	153.9 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	22
Safety:	24/25
PSA:	37.30000
LogP:	3.06760

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Specification

The Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3,5-dimethyl-, with the CAS registry number 14670-94-1, is also known as 3,5-Dimethyltricyclo[3.3.1.13,7]decane-1-carboxylic acid. It belongs to the product categories of Adamantane derivatives; Chiral. This chemical's molecular formula is C₁₃H₂₀O₂ and molecular weight is 208.3. What's more, its IUPAC name is 3,5-dimethyladamantane-1-carboxylic acid. When using it, you should avoid contact with skin and eyes. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides.

Physical properties of Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3,5-dimethyl- are: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 57.8; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 398.99; (8)ACD/KOC (pH 7.4): 6.58; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 57.44 cm³; (15)Molar Volume: 175.9 cm³; (16)Polarizability: 22.77×10^-24cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.183 g/cm³; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 62.24 kJ/mol; (21)Boiling Point: 324.1 °C at 760 mmHg; (22)Vapour Pressure: 5.1E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CC3CC(C1)(CC(C3)(C2)C(=O)O)C
(2)InChI: InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
(3)InChIKey: BSWOQWGHXZTDOO-UHFFFAOYSA-N