CAS No.1460-02-2,1,3,5-Tri-tert-butylbenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1460-02-2
Name:	1,3,5-Tri-tert-butylbenzene
Article Data:	96

Formula:	C₁₈H₃₀
Molecular Weight:	246.436
Synonyms:	Benzene,1,3,5-tri-tert-butyl- (6CI,7CI,8CI);1,3,5-Tri-t-butylbenzene;1,3,5-Tris(tert-butyl)benzene;
EINECS:	215-952-4
Density:	0.851 g/cm³
Melting Point:	67-72 °C(lit.)
Boiling Point:	248 °C at 760 mmHg
Flash Point:	99.1 °C
Solubility:	Insoluble in water.
Appearance:	white to almost white crystalline solid
Safety:	22-24/25
PSA:	0.00000
LogP:	5.57910

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Specification

The Benzene,1,3,5-tris(1,1-dimethylethyl)-, with CAS registry number 1460-02-2, belongs to the following product categories: (1)Arenes; (2)Building Blocks; (3)Organic Building Blocks. It has the systematic name of 1,3,5-tri-tert-butylbenzene. This chemical is a kind of white to almost white crystalline solid. When use this chemical, do not breathe vapour and avoid contact with skin and eyes.

Physical properties of Benzene,1,3,5-tris(1,1-dimethylethyl)-: (1)ACD/LogP: 7.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.28; (4)ACD/LogD (pH 7.4): 7.28; (5)ACD/BCF (pH 5.5): 201965.36; (6)ACD/BCF (pH 7.4): 201965.36; (7)ACD/KOC (pH 5.5): 218319.61; (8)ACD/KOC (pH 7.4): 218319.61; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 81.41 cm³; (15)Molar Volume: 289.4 cm³; (16)Polarizability: 32.27×10^-24cm³; (17)Surface Tension: 25.6 dyne/cm; (18)Enthalpy of Vaporization: 46.55 kJ/mol; (19)Vapour Pressure: 0.0392 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methyl-pentan-2-one. This reaction will need reagents aniline hydrochloride, aniline and solvent xylene. The reaction temperature is 160 - 180 ℃. The yield is about 42%.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
(3)InChIKey: GUFMBISUSZUUCB-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
(5)Std. InChIKey: GUFMBISUSZUUCB-UHFFFAOYSA-N