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Name |
1,3,5-Tri-tert-butylbenzene |
EINECS | 215-952-4 |
CAS No. | 1460-02-2 | Density | 0.851 g/cm3 |
PSA | 0.00000 | LogP | 5.57910 |
Solubility | Insoluble in water. | Melting Point |
67-72 °C(lit.) |
Formula | C18H30 | Boiling Point | 248 °C at 760 mmHg |
Molecular Weight | 246.436 | Flash Point | 99.1 °C |
Transport Information | N/A | Appearance | white to almost white crystalline solid |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzene,1,3,5-tri-tert-butyl- (6CI,7CI,8CI);1,3,5-Tri-t-butylbenzene;1,3,5-Tris(tert-butyl)benzene; |
Article Data | 96 |
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