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2,4,6-Tri-tert-butylphenol

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Name

2,4,6-Tri-tert-butylphenol

EINECS 211-989-5
CAS No. 732-26-3 Density 0.911 g/cm3
PSA 20.23000 LogP 5.28470
Solubility insoluble in water Melting Point 125-130 °C(lit.)
Formula C18H30O Boiling Point 278 °C at 760 mmHg
Molecular Weight 262.436 Flash Point 129.3 °C
Transport Information UN 2430 8/PG 3 Appearance yellow crystalline powder
Safety 26-36/37/39-45-60-61-24/25 Risk Codes 11-22-34-50-53-36/37/38-51/53
Molecular Structure Molecular Structure of 732-26-3 (2,4,6-Tri-tert-butylphenol) Hazard Symbols IrritantXi
Synonyms

Phenol,2,4,6-tri-tert-butyl- (6CI,7CI,8CI);2,4,6-Tri-t-butylphenol;2,4,6-Tri-tert-butyl-1-hydroxybenzene;2,4,6-Tris(1,1-dimethylethyl)phenol;2,4,6-Tris(tert-butyl)phenol;Alkofen B;NSC 14459;P 23;P 23 (phenol);TM 02;Tri-tert-butylphenol;Voidox;

Article Data 102

2,4,6-Tri-tert-butylphenol Synthetic route

3315-32-0, 2525-39-5

2,4,6-tri-tert-butylphenoxyl

C39H17F33Fe4S8(3-)*2C16H36N(1+)

A

732-26-3

2,4,6-tri-tert-butylphenoxol

B

C39H17F33Fe4S8(2-)*2C16H36N(1+)

Conditions
ConditionsYield
With [hydrogen(diethyl ether)][tetra[3,5-bis(trifluoromethyl)phenyl]borate]A 50%
B 100%
3315-32-0, 2525-39-5

2,4,6-tri-tert-butyl phenoxyl radical

fac-[Re(SHSbpy)(CO)3Cl](1-)

A

732-26-3

2,4,6-tri-tert-butylphenoxol

B

C13H6ClN2O3ReS2(1-)

C

fac-[Re(1,2-dithiino[4,3-b:5,6-b′]dipyridine)(CO)3Cl]

D

fac-[Re(S2bpy)(CO)3Cl](2-)

Conditions
ConditionsYield
In [D3]acetonitrile at -30℃; for 0.116667h;A 100%
B n/a
C n/a
D n/a

thiol

C47H72Fe4NS7(1-)

A

{Fe4S4(S-2,4,6-(i-Pr)3C6H2)4}(1-)

B

732-26-3

2,4,6-tri-tert-butylphenoxol

Conditions
ConditionsYield
With 2,4,6-tri-tert-butylphenoxylA 20%
B 90%
3315-32-0, 2525-39-5

2,4,6-tri-tert-butylphenoxyl

C72H116Fe4S8(3-)*2C16H36N(1+)

A

732-26-3

2,4,6-tri-tert-butylphenoxol

B

C72H116Fe4S8(2-)*2C16H36N(1+)

Conditions
ConditionsYield
With [hydrogen(diethyl ether)][tetra[3,5-bis(trifluoromethyl)phenyl]borate]A 65%
B 85%
1988-75-6

4-bromo-2,4,6-tri-tert-butyl-2,5-cyclohexadiene-1-one

732-26-3

2,4,6-tri-tert-butylphenoxol

Conditions
ConditionsYield
In isopropyl alcohol for 1h; Heating;80%
With picoline In ethylene glycol at 110℃; for 1h;80%
15988-11-1

4-Phenylurazole

3315-32-0, 2525-39-5

2,4,6-tri-tert-butylphenoxyl

A

732-26-3

2,4,6-tri-tert-butylphenoxol

B

1,2-Bis-(1,3,5-tri-tert-butyl-4-oxo-cyclohexa-2,5-dien-1-yl)-4-phenyl-1,2,4-triazolidin-3,5-dion

Conditions
ConditionsYield
In benzene at 25℃; for 7h;A n/a
B 78%
3315-32-0, 2525-39-5

2,4,6-tri-tert-butylphenoxyl

2210-63-1

mofebutazone

A

732-26-3

2,4,6-tri-tert-butylphenoxol

B

4-n-Butyl-1-(1,3,5-tri-tert-butyl-4-oxo-cyclohexa-2,5-dien-1-yl)-2-phenyl-pyrazolidin-3,5-dion

Conditions
ConditionsYield
In benzene at 25℃; for 2.5h;A 50%
B 78%
75-21-8

oxirane

128-39-2

2,6-di-tert-butylphenol

A

732-26-3

2,4,6-tri-tert-butylphenoxol

B

3673-68-5

2-(3,5-di-t-butyl-4-hydroxyphenyl)ethanol

C

1296885-00-1

2,6-di-tert-butyl-4,4-bis(2-hydroxyethyl)cyclohexa-2,5-dien-1-one

D

39169-63-6

ethylene glycol 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-ethyl ether

Conditions
ConditionsYield
With tin(IV) chloride In Trichloroethylene at -10 - 10℃;A 4%
B 75%
C n/a
D n/a
96455-63-9

{Fe4S4(S-2,4,6-(i-Pr)3C6H2)4}(3-)

3315-32-0, 2525-39-5

2,4,6-tri-tert-butylphenoxyl

A

{Fe4S4(S-2,4,6-(i-Pr)3C6H2)4}(2-)

B

732-26-3

2,4,6-tri-tert-butylphenoxol

Conditions
ConditionsYield
With [hydrogen(diethyl ether)][tetra[3,5-bis(trifluoromethyl)phenyl]borate]A 75%
B 50%
75-65-0

tert-butyl alcohol

108-95-2

phenol

A

98-54-4

para-tert-butylphenol

B

96-76-4

2,4-di-tert-Butylphenol

C

732-26-3

2,4,6-tri-tert-butylphenoxol

Conditions
ConditionsYield
With carbon tetrabromide at 175℃; for 6h; Sealed tube;A 24%
B 67%
C 9%

2,4,6-Tri-tert-butylphenol Consensus Reports

Reported in EPA TSCA Inventory.

2,4,6-Tri-tert-butylphenol Specification

The 2,4,6-Tri-tert-butylphenol, with the cas registry number 732-26-3, has the IUPAC name of 2,4,6-tritert-butylphenol. This is a kind of yellow crystalline powder and is in soluble in water. Its product categories are various, including industrial/fine chemicals; organics; organic building blocks; oxygen compounds; phenols. Besides, it is used as an antiager for natural rubber, and an inefficient stabilizer for synthetic rubber.

The characteristics of this chemical are as below: (1)ACD/LogP: 6.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.55; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 55676.36; (6)ACD/BCF (pH 7.4): 55675.99; (7)ACD/KOC (pH 5.5): 86802.62; (8)ACD/KOC (pH 7.4): 86802.05; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 83.29 cm3; (15)Molar Volume: 287.9 cm3; (16)Polarizability: 33.02 ×10-24 cm3; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.911 g/cm3; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 53.74 kJ/mol; (21)Boiling Point: 278 °C at 760 mmHg; (22)Vapour Pressure: 0.00259 mmHg at 25°C; (23)Exact Mass: 262.229666; (24)MonoIsotopic Mass: 262.229666; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 19; (27)Formal Charge: 0; (28)Complexity: 273.

Production method of this chemical is as below: 4-bromo-2,4,6-tri-tert-butyl-cyclohexa-2,5-dienone could react to produce 2,4,6-tri-tert-butyl-phenol, with the following condition: solvent: propan-2-ol; reaction time: 1 hour; yield: 80%; other condition: heating.

Use of 2,4,6-Tri-tert-butylphenol: 2,4,6-Tri-tert-butylphenol could react with tert-butyl hydroperoxide to produce 2,4,6-tri-tert-butyl-4-tert-butylperoxy-cyclohexa-2,5-dienone, with the following condition: reagent: cobalt naphthenate and benzene.

When you are using this chemical, please be very cautious. For one thing, this is harmful to our health. It is irritating to eyes, respiratory system and skin, and if swallowed, it will bring damage to our health. Therefore, you should take the following instruction to protect yourself. Wear suitable protective clothing, gloves and eye/face protection, and then avoid contacting with skin and eyes. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). For another thing, it is very Toxic to the environment. Being toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment, and it may cause long-term adverse effects in the aquatic environment. Lastly, this is highly flammable. It could cause burns. Therefor, while keeping, this material and/or its container must be disposed of as hazardous waste. And then avoid releasing to the environment, with refering to special instructions safety data sheet. 

Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1670mg/kg (1670mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

LIVER: OTHER CHANGES
Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989.

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