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4,4'-Methylenebis(2,6-di-tert-butylphenol)

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Name

4,4'-Methylenebis(2,6-di-tert-butylphenol)

EINECS 204-279-1
CAS No. 118-82-1 Density 0.981 g/cm3
PSA 40.46000 LogP 7.87860
Solubility 31.9ng/L at 20℃ Melting Point 155-159 °C(lit.)
Formula C29H44O2 Boiling Point 459.5 °C at 760 mmHg
Molecular Weight 424.667 Flash Point 178.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 118-82-1 (4,4'-Methylenebis(2,6-di-tert-butylphenol)) Hazard Symbols IrritantXi
Synonyms

Phenol,4,4'-methylenebis[2,6-di-tert-butyl- (6CI,8CI);3,3',5,5'-Tetra-tert-butyl-4,4'-dihydroxydiphenylmethane;Agidol 23;Antioxidant 4426;Antioxidant 702;Antioxidant 728;Antioxidant E 702;Binox M;Bis(3,5-di-tert-butyl-4-hydroxyphenyl)methane;Bis(4-hydroxy-3,5-di-tert-butylphenyl)methane;Di(3,5-di-tert-butyl-4-hydroxyphenyl)methane;Ethanox 4702;Ethanox 702;Ethyl 728;Ethyl Antioxidant 702;H 301/92;Hitec 4702;Ionox 220;Ionox 220Antioxidant;LZ-MB 1;MB 1;MB 1 (antioxidant);NSC 30551;Vanlube DTB;

Article Data 42

4,4'-Methylenebis(2,6-di-tert-butylphenol) Synthetic route

88-26-6

3,5-di-tert-butyl-4-hydroxybenzyl alcohol

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

Conditions
ConditionsYield
With proton exchanged montmorillonite In dichloromethane at 25℃; for 0.67h; Solvent; Time;96%
Multi-step reaction with 2 steps
1: proton exchanged montmorillonite / chloroform-d1 / 0.02 h / 25 °C
2: proton exchanged montmorillonite / dichloromethane / 0.67 h / 25 °C
View Scheme
Multi-step reaction with 2 steps
1: proton exchanged montmorillonite / chloroform-d1 / 0.08 h / 25 °C
2: proton exchanged montmorillonite / dichloromethane / 0.67 h / 25 °C
View Scheme
50-00-0

formaldehyd

128-39-2

2,6-di-tert-butylphenol

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

Conditions
ConditionsYield
With potassium tetramethoxyborate at 130℃; for 8h; Reagent/catalyst; Temperature;95%
With formic acid; acetic acid at 40 - 80℃; for 4h; Concentration; Temperature; Reagent/catalyst; Reflux;90%
With potassium hydroxide In isopropyl alcohol64%
128-39-2

2,6-di-tert-butylphenol

14387-17-8

3,5-di-tert-butyl-4-hydroxybenzyl acetate

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

Conditions
ConditionsYield
With perchloric acid In acetone92%
6922-60-7

4,4'-(oxybis(methylene))bis(2,6-di-tert-butylphenol)

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

Conditions
ConditionsYield
With proton exchanged montmorillonite In dichloromethane at 25℃; for 0.67h;87%
50-00-0

formaldehyd

128-39-2

2,6-di-tert-butylphenol

64-19-7

acetic acid

A

14387-17-8

3,5-di-tert-butyl-4-hydroxybenzyl acetate

B

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

C

88-26-6

3,5-di-tert-butyl-4-hydroxybenzyl alcohol

Conditions
ConditionsYield
With diethylamine for 11h; Reflux;A 85.5%
B 4%
C 2.5%
93-97-0

benzoic acid anhydride

88-27-7

N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine

A

96506-55-7

4-hydroxy-3,5-di-tert-butylbenzyl benzoate

B

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

Conditions
ConditionsYield
In benzene for 1h; Heating;A 85%
B n/a
22719-43-3, 2370-18-5

Coppinger's Radikal

1184-65-2

germanium hydride trichloride

A

153789-55-0

(HO((CH3)3C)2C6H2)2CHGeCl3

B

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

C

4359-97-1

2,6-di-tert-butyl-4-(3,5-di-tert-butyl-4-hydroxy-benzylidene)-cyclohexa-2,5-dienone

Conditions
ConditionsYield
With hydrogenchloride In tetrahydrofuran treatment od reaction mixt. in THF with HCl soln., stirring (15 min); org. phase sepn., drying over Na2SO4 (24 h), soln. concn.; identification of individual compds.;A 80%
B 20%
C <1
14387-17-8

3,5-di-tert-butyl-4-hydroxybenzyl acetate

108-95-2

phenol

A

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

B

6010-34-0

2,4,6-tri-(3,5-di-tert-butyl-4-hydroxybenzyl)-phenol

C

127901-01-3

2,4-di-(4-hydroxy-3,5-di-tert-butylbenzyl)phenol

Conditions
ConditionsYield
With perchloric acid In acetone 1) heating, 2) 24 h, 20 deg C;A 16.8%
B 72%
C 7.5%
22719-43-3, 2370-18-5

Coppinger's Radikal

7366-23-6

diphenylchlorogermane

A

153789-61-8

(HO((CH3)3C)2C6H2)2CHGe(C6H5)2Cl

B

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

C

1613-66-7

dichlorodiphenylgermane

Conditions
ConditionsYield
With hydrogenchloride In tetrahydrofuran hydrolysis (6N HCl) of reaction mixt.;A 70%
B 30%
C 30%
128-39-2

2,6-di-tert-butylphenol

88-27-7

N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine

118-82-1

4,4'-Methylenebis(2,6-di-tert-butylphenol)

Conditions
ConditionsYield
With dimethyl sulfate; zinc(II) chloride In chlorobenzene for 15h; Heating;69%

4,4'-Methylenebis(2,6-di-tert-butylphenol) Consensus Reports

Reported in EPA TSCA Inventory.

4,4'-Methylenebis(2,6-di-tert-butylphenol) Specification

The IUPAC name of 4,4'-Methylenebis(2,6-di-tert-butylphenol) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol. With the CAS registry number 118-82-1, it is also named as 2,2',6,6'-Tetra-tert-butyl-4,4'-methylenediphenol. The product's categories are industrial / fine chemicals; organics; diphenylmethanes (for high-performance polymer research); functional materials; reagent for high-performance polymer research; bisphenol and sulfonyldiphenol monomers; monomers; polymer science. In addition, 4,4'-Methylenebis(2,6-di-tert-butylphenol) is used for anti-oxidant of polyethylene, polypropylene, polystyrene, ABS resin and polyester. It is moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.49; (4)ACD/LogD (pH 7.4): 9.49; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 8; (8)Index of Refraction: 1.526; (9)Molar Refractivity: 132.87 cm3; (10)Molar Volume: 432.4 cm3; (11)Polarizability: 52.67×10-24 cm3; (12)Surface Tension: 33.5 dyne/cm; (13)Enthalpy of Vaporization: 74.76 kJ/mol; (14)Vapour Pressure: 4.6E-09 mmHg at 25°C; (15)Rotatable Bond Count: 6; (16)Tautomer Count: 3; (17)Exact Mass: 424.334131; (18)MonoIsotopic Mass: 424.334131; (19)Topological Polar Surface Area: 40.5; (20)Heavy Atom Count: 31; (21)Complexity: 480.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES: Oc1c(cc(cc1C(C)(C)C)Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C;
2. InChI: InChI=1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 1400mg/kg (1400mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.
rat LD50 oral > 24gm/kg (24000mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.
rat LD50 skin > 2gm/kg (2000mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.

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