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4,6-Di-tert-butyl-2-methylphenol

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Name

4,6-Di-tert-butyl-2-methylphenol

EINECS 210-485-2
CAS No. 616-55-7 Density 0.927 g/cm3
PSA 20.23000 LogP 4.29560
Solubility N/A Melting Point 50-52oC
Formula C15H24O Boiling Point 269 ºC at 760 mmHg
Molecular Weight 220.355 Flash Point 123 ºC
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 616-55-7 (4,6-DI-TERT-BUTYL-2-METHYLPHENOL) Hazard Symbols N/A
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;

Article Data 22

4,6-Di-tert-butyl-2-methylphenol 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
ConditionsYield
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
ConditionsYield
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%
108715-85-1

2,4-di-tert-butyl-6-methylaniline hydrochloride

616-55-7

2,4-di-tert-butyl-6-methylphenol

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With aluminium(III) phenoxide at 100℃; for 2h;
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
ConditionsYield
In neat (no solvent) at 79.9 - 179.9℃; Equilibrium constant; effect of temperature;
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
ConditionsYield
sulfuric acid at 80℃; for 8h; Yield given. Further byproducts given. Yields of byproduct given;

4,6-Di-tert-butyl-2-methylphenol 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 

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