CAS No.616-55-7,4,6-DI-TERT-BUTYL-2-METHYLPHENOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	616-55-7
Name:	4,6-DI-TERT-BUTYL-2-METHYLPHENOL
Article Data:	22

Formula:	C₁₅H₂₄O
Molecular Weight:	220.355
Synonyms:	o-Cresol,4,6-di-tert-butyl- (8CI);2,4-Di-tert-butyl-6-methylphenol;2-Methyl-4,6-di-tert-butylphenol;4,6-Di-tert-butyl-2-methylphenol;4,6-Di-tert-butyl-o-cresol;
EINECS:	210-485-2
Density:	0.927 g/cm³
Melting Point:	50-52oC
Boiling Point:	269 ºC at 760 mmHg
Flash Point:	123 ºC
PSA:	20.23000
LogP:	4.29560

Synthetic route

: 16373-02-7
2,4-di-tert-butyl-6-hydroxymethylphenol

A: 616-55-7
2,4-di-tert-butyl-6-methylphenol

B: 37758-52-4
6,6'-(ethane-1,2-diyl)bis(2,4-di-tert-butylphenol)

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran; chlorobenzene for 4h; Heating;	A 68% B 16%
With lithium aluminium tetrahydride In tetrahydrofuran; chlorobenzene for 4h; Heating;	A 10% B 66%

: 95-48-7
ortho-cresol

: 75-65-0
tert-butyl alcohol

A: 98-27-1
2-Methyl-4-t-butylphenol

B: 2219-82-1
2-tert-Butyl-6-methylphenol

C: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
With carbon tetrabromide at 175℃; for 6h; Sealed tube;	A 68% B 3% C 27%
With carbon tetrabromide at 175℃; for 6h; Sealed tube;	A 39% B 8% C 51%

...Expand

: 108715-85-1
2,4-di-tert-butyl-6-methylaniline hydrochloride

: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
With sulfuric acid; sodium nitrite

: 507-20-0
tertiary butyl chloride

: 95-48-7
ortho-cresol

: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
With aluminium trichloride at 105℃;

: 95-48-7
ortho-cresol

: 115-11-7
isobutene

: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
With sulfuric acid
With sulfuric acid In benzene

: 95-48-7
ortho-cresol

: 75-65-0
tert-butyl alcohol

: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
With sulfuric acid

: 507-19-7
t-butyl bromide

: 51067-62-0
6-acetoxy-2-tert-butyl-6-methyl-cyclohexa-2,4-dienone

: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
In diethyl ether

: 95-48-7
ortho-cresol

: 115-11-7
isobutene

A: 98-27-1
2-Methyl-4-t-butylphenol

B: 2219-82-1
2-tert-Butyl-6-methylphenol

C: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
With aluminium(III) phenoxide at 100℃; for 2h;

...Expand

: 98-27-1
2-Methyl-4-t-butylphenol

: 2219-82-1
2-tert-Butyl-6-methylphenol

A: 616-55-7
2,4-di-tert-butyl-6-methylphenol

B: 95-48-7
ortho-cresol

Conditions

Conditions	Yield
In neat (no solvent) at 79.9 - 179.9℃; Equilibrium constant; effect of temperature;

...Expand

: 128-37-0
2,6-di-tert-butyl-4-methyl-phenol

: 95-48-7
ortho-cresol

A: 106-44-5
p-cresol

B: 2409-55-4
2-tert-Butyl-4-methylphenol

C: 2219-82-1
2-tert-Butyl-6-methylphenol

D: 616-55-7
2,4-di-tert-butyl-6-methylphenol

Conditions

Conditions	Yield
sulfuric acid at 80℃; for 8h; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

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Specification

The 2,4-Ditert-butyl-6-methylphenol, with its CAS registry number 616-55-7, has the systematic name of Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-. And it is usually used as the intermediates of organic synthesis, bio-pharmaceuticals, and pharmaceutics.

The physical properties of this chemical are as below: (1)ACD/LogP: 5.32; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.32; (4)ACD/LogD (pH 7.4): 5.32; (5)ACD/BCF (pH 5.5): 6489.36; (6)ACD/BCF (pH 7.4): 6489.17; (7)ACD/KOC (pH 5.5): 18636.56; (8)ACD/KOC (pH 7.4): 18635.99; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 69.73 cm³; (15)Molar Volume: 237.5 cm³; (16)Polarizability: 27.64×10^-24 cm³; (17)Surface Tension: 30 dyne/cm; (18)Density: 0.927 g/cm³; (19)Flash Point: 123 °C; (20)Enthalpy of Vaporization: 52.75 kJ/mol; (21)Boiling Point: 269 °C at 760 mmHg; (22)Vapour Pressure: 0.0045 mmHg at 25°C; (23)Exact Mass: 220.182715; (24)MonoIsotopic Mass: 220.182715; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 16; (27)Complexity: 231.

Use of this chemical: 2,4-Ditert-butyl-6-methylphenol could react to produce 2,4-di-t-butyl-6-methyl-4-nitrocyclohexa-2,5-dienone. This reaction could happen in the presence of the reagent of HNO₃ and the solvent of acetic acid, and it needs the reaction temperature of 5 ℃ with its yield of 40%.

Production method of this chemical: 3,5-di-tert-butyl-2-hydroxy-benzyl alcohol could react to produce 3,5,3',5'-tetra-tert-butyl-bibenzyl-2,2'-diol and 2,4-Ditert-butyl-6-methylphenol. This reaction could happen in the presence of the reagent of LiAlH₄ and the solvent of chlorobenzene and tetrahydrofuran. And it needs the reaction temperature of 4 hours with its yield of 68%.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O
(2)InChI: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3
(3)InChIKey: ZZZRZBIPCKQDQR-UHFFFAOYSA-N