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| CAS No.: | 128-39-2 |
|---|---|
| Name: | 2,6-Di-tert-butylphenol |
| Article Data: | 87 |
| Molecular Structure: | |
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|
|
| Formula: | C14H22O |
| Molecular Weight: | 206.328 |
| Synonyms: | Phenol,2,6-di-tert-butyl- (8CI);2,6-Bis(1,1-dimethylethyl)phenol;2,6-Bis(tert-butyl)phenol;2,6-Di-t-butylphenol;AN701;Agidol 0;Ethanox 4701;Ethanox 4733;Ethyl 701;Ethyl AN 701;Hitec 4701;Isonox 103;NSC 49175;Na Lube AO 242;T 502;T 502 (antioxidant); |
| EINECS: | 204-884-0 |
| Density: | 0.91 g/cm3 |
| Melting Point: | 34-37 °C(lit.) |
| Boiling Point: | 251.4 °C at 760 mmHg |
| Flash Point: | 118.3 °C |
| Solubility: | insoluble in water |
| Appearance: | white solid |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 22-51/53-52/53 |
| Safety: | 26-36-61-29 |
| Transport Information: | UN 3145 8/PG 3 |
| PSA: | 20.23000 |
| LogP: | 3.98720 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 95932-29-9
tert-butyl (2,6-di-tert-butylphenyl)carbonate
- 128-39-2
2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane for 3h; Product distribution; Heating; deprotection; | 89% |
| Conditions | Yield |
|---|---|
| With decarboxylase at 25℃; for 15h; pH=6.5; Enzymatic reaction; | 84.1% |
| Conditions | Yield |
|---|---|
| With lithium; ethylenediamine In tetrahydrofuran at -10℃; for 0.5h; | 82% |
- 75-65-0
tert-butyl alcohol
- 108-95-2
phenol
A
- 98-54-4
para-tert-butylphenol
B
- 128-39-2
2,6-di-tert-butylphenol
C
- 88-18-6
2-tert-Butylphenol
| Conditions | Yield |
|---|---|
| With aluminium(III) phenoxide In various solvent(s) at 130℃; for 2h; | A 9.4% B 1.8% C 70.4% |
- 1139-52-2
4-bromo-2,6-di-tert-butylphenol
- 121-46-0
bicyclo[2.2.1]hepta-2,5-diene
A
- 128-39-2
2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| With ammonium formate; palladium diacetate; triphenylphosphine In N,N-dimethyl-formamide at 90℃; for 24h; Heck Reaction; Schlenk technique; Inert atmosphere; | A 20% B 68% |
- 115-11-7
isobutene
- 108-95-2
phenol
A
- 98-54-4
para-tert-butylphenol
B
- 128-39-2
2,6-di-tert-butylphenol
C
- 6669-13-2
t-butyl phenyl ether
D
- 88-18-6
2-tert-Butylphenol
E
- 96-76-4
2,4-di-tert-Butylphenol
| Conditions | Yield |
|---|---|
| 2-phenoxy-1,2-thialuminolane at 110℃; for 3h; Product distribution; Mechanism; other catalysts, other time, other temperature; | A 1.23% B 4.97% C 0.8% D 66.67% E 2.37% |
- 115-11-7
isobutene
- 108-95-2
phenol
A
- 128-39-2
2,6-di-tert-butylphenol
B
- 6669-13-2
t-butyl phenyl ether
C
- 88-18-6
2-tert-Butylphenol
D
- 96-76-4
2,4-di-tert-Butylphenol
| Conditions | Yield |
|---|---|
| 2-phenooxy-1,2-thialuminolane at 110℃; for 3h; Further byproducts given; | A 4.97% B 0.8% C 66.67% D 2.37% |
- 24676-69-5
potassium 2,6-di-tert-butylphenolate
A
- 128-39-2
2,6-di-tert-butylphenol
| Conditions | Yield |
|---|---|
| Stage #1: C23H26N2*BF4(1-)*H(1+); potassium 2,6-di-tert-butylphenolate In dimethyl sulfoxide for 0.0166667h; Stage #2: With ammonium hydroxide In dimethyl sulfoxide pH=10; | A 26% B 64% |
- 124-38-9
carbon dioxide
- 1516-95-6
2,6-di-tert-butyl-anisole
A
- 128-39-2
2,6-di-tert-butylphenol
B
- 1014-60-4
1,3-di-tert-butylbenzene
C
- 253584-86-0
2,6-di-tert-butylbenzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2,6-di-tert-butyl-anisole With 4,4'-di-tert-butylbiphenyl; lithium In tetrahydrofuran at 20℃; for 1.55h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran for 0.5h; Heating; | A 7% B 30% C 63% |
- 950-57-2
4-bromo-2,6-di-tert-butyl-2,5-cyclohexadienone
A
- 128-39-2
2,6-di-tert-butylphenol
B
- 719-22-2
2,6-Di-tert-butyl-1,4-benzoquinone
C
- 2455-14-3
3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone
D
- 40084-31-9
2,6-Di-tert-butyl-4-iodophenol
E
- 1139-52-2
4-bromo-2,6-di-tert-butylphenol
F
- 489-01-0
2,6-Di-t-butyl-4-methoxyphenol
| Conditions | Yield |
|---|---|
| With iodine In methanol; water at 35℃; for 0.0833333h; Product distribution; | A 5% B 18% C 7% D 1% E 62% F 6% |
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Specification
The 2,6-Di-tert-butylphenol, with the cas registry number 128-39-2, is a kind of white solid. This is insoluble in water and is incompatible with acid chlorides, acid anhydrides, bases, brass, copper, copper alloys, oxidizing agents. Besides, its product categories are various, including industrial/fine chemicals; organic building blocks; oxygen compounds; phenols.
The characteristics of this chemical are as follows: (1)ACD/LogP: 4.86; (2)ACD/LogD (pH 5.5): 4.86; (3)ACD/LogD (pH 7.4): 4.86; (4)ACD/BCF (pH 5.5): 2900.97; (5)ACD/BCF (pH 7.4): 2900.92; (6)ACD/KOC (pH 5.5): 10473.31; (7)ACD/KOC (pH 7.4): 10473.13; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 9.23; (12)Index of Refraction: 1.498; (13)Molar Refractivity: 64.9 cm3; (14)Molar Volume: 221.2 cm3; (15)Polarizability: 25.73 ×10-24 cm3; (16)Surface Tension: 30.1 dyne/cm; (17)Density: 0.932 g/cm3; (18)Flash Point: 118.3 °C; (19)Enthalpy of Vaporization: 50.84 kJ/mol; (20)Boiling Point: 251.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0129 mmHg at 25°C; (22)Exact Mass: 206.167065; (23)MonoIsotopic Mass: 206.167065; (24)Topological Polar Surface Area: 20.2; (25)Heavy Atom Count: 15; (26)Complexity: 184.
The production method of 2,6-Di-tert-butylphenol is below: It is prepared by the reaction of phenol with isobutene catalysed by aluminium phenoxide: C6H5OH + 2 CH2=C(CH3)2 → ((CH3)3C)2C6H3OH.
Use of 2,6-Di-tert-butylphenol is as follows: 2,6-Di-tert-butylphenol reacts with 6-chloro-nicotinonitrile to produce 5-cyano-2-(3',5'-di-tert-butyl-4'-hydroxyphenyl)pyridine, with the following condition: reagent: potassium tert-butoxide, phthalonitrile; solution: liquid ammonia; reaction temp.: -38 ℃; yield: 77%; other condition: electrosynthesis: cathode - platinum grid, 10 cm%2&, 1024 mesh/cm%2&; anode - magnesium rod, h = 8 cm, $F = 1 cm; constant current density 0,5 A dm%-2&, KBr as supporting electrolyte.
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As to its usage, it is widely applied in many ways. It could be used in producing antioxygen 2,6-ditertbutylp-cresol, rubber antioxidant, CF Cresol-formaldehyde and plasticizer, and as the disinfectant in pharmaceutics and then also in producing dyes. Besides, it could also be used as surface active agent.
While dealing with this chemical, you should be very cautious. For being a kind of harmful chemical, it may cause damage to health. If swallowed, it will be dangerous. Besides, it is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment, and then it may present an immediate or delayed danger to one or more components of the environment. Therefore, you should take the following instructions. Wear suitable protective clothing. Avoid releasing to the environment and refer to special instructions/safety data sheet. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. What's more, do not empty into drains.
In addition, you could obtain the molecular structure by converting the following datas:
(1)SMILES:Oc1c(cccc1C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
(3)InChIKey:DKCPKDPYUFEZCP-UHFFFAOYAK