CAS No.3178-22-1,TERT-BUTYLCYCLOHEXANE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3178-22-1
Name:	TERT-BUTYLCYCLOHEXANE
Article Data:	64

Formula:	C₁₀H₂₀
Molecular Weight:	140.269
Synonyms:	Cyclohexane,tert-butyl- (6CI,7CI,8CI);(1,1-Dimethylethyl)cyclohexane;NSC 73719;1-tert-Butylcyclohexane;Cyclohexane, tert-butyl-;t-Butylcyclohexane;tert-Butylcyclohexane;
EINECS:	221-652-4
Density:	0.812 g/cm³
Melting Point:	-41 °C
Boiling Point:	168.3 °C at 760 mmHg
Flash Point:	42.2 °C
Solubility:	Insoluble in water
Appearance:	Clear colourless liquid
Hazard Symbols:	R10:Flammable.;
Risk Codes:	10
Safety:	16
Transport Information:	UN 3295 3/PG 3
PSA:	0.00000
LogP:	3.61280

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Specification

The Cyclohexane,(1,1-dimethylethyl)- with CAS registry number of 3178-22-1 is also known as (1,1-Dimethylethyl)cyclohexane. The IUPAC name is tert-Butylcyclohexane. Its EINECS registry number is 221-652-4. In addition, the formula is C₁₀H₂₀ and the molecular weight is 140.27. This chemical is a clear colourless liquid and should be sealed in cool, dry place away from oxides. What's more, it is flammable and should be kept away from sources of ignition.

Physical properties about Cyclohexane,(1,1-dimethylethyl)- are: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.11; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 4472.68; (6)ACD/BCF (pH 7.4): 4472.68; (7)ACD/KOC (pH 5.5): 14278.06; (8)ACD/KOC (pH 7.4): 14278.06; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.443; (11)Molar Refractivity: 45.86 cm³; (12)Molar Volume: 172.7 cm³; (13)Surface Tension: 27.4 dyne/cm; (14)Density: 0.812 g/cm³; (15)Flash Point: 42.2 °C; (16)Enthalpy of Vaporization: 38.82 kJ/mol; (17)Boiling Point: 168.3 °C at 760 mmHg; (18)Vapour Pressure: 2.15 mmHg at 25 °C.

Preparation of Cyclohexane,(1,1-dimethylethyl)-: it is prepared by reaction of 4-tert-butyl-cyclohexene. The reaction needs reagent H₂ and solvent acetic acid over platinum oxide catalyst for 12 hours. The yield is about 67%.

Cyclohexane,(1,1-dimethylethyl)- is prepared by reaction of 4-tert-butyl-cyclohexene.

Uses of Cyclohexane,(1,1-dimethylethyl)-: it is used to produce 1-t-butyl-1-fluorocyclohexane. The reaction occurs with reagent F₂ and solvents CCl₃F, CHCl₃ at the temperature of -75 °C. The yield is about 70%.

Cyclohexane,(1,1-dimethylethyl)- is used to produce 1-t-butyl-1-fluorocyclohexane.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)(C)C1CCCCC1
2. InChI: InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
3. InChIKey: XTVMZZBLCLWBPM-UHFFFAOYSA-N