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CAS No.: | 88-24-4 |
---|---|
Name: | 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol) |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C25H36O2 |
Molecular Weight: | 368.56 |
Synonyms: | Phenol,2,2'-methylenebis[6-tert-butyl-4-ethyl- (6CI,7CI,8CI);2,2-Methylenebis(4-ethyl-6-t-butylphenol);2,2-Methylenebis(4-ethyl-6-tert-butylphenol);2,2'-Methylenebis(6-tert-butyl-4-ethylphenol);2,2'-Methylenebis[4-ethyl-6-tert-butylphenol];2,2'-Methylenebis[6-(1,1-dimethylethyl)-4-ethylphenol];AO 425;Agidol 7;Antage W 500;Antioxidant 425;Bis(2-hydroxy-3-tert-butyl-5-ethylphenyl)methane;Bis(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methane;Chemanox 22;Cyanox 425;NS5;NSC 7782;Nocrac NS 5;Nonflex EBP;Plastanox 425;Swanox 425; |
EINECS: | 201-814-0 |
Density: | 1.01 g/cm3 |
Melting Point: | 123 ºC |
Boiling Point: | 452.1 ºC at 760 mmHg |
Flash Point: | 187.5 ºC |
Appearance: | white to pale creamy crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 40.46000 |
LogP: | 6.40840 |
formaldehyd
6-di-t-butyl-4-ethylphenol
2,2'-methylenebis-(4-ethyl-6-tert-butylphenol)
Conditions | Yield |
---|---|
With hydrogenchloride | |
With potassium hydroxide | |
With sulfuric acid |
Conditions | Yield |
---|---|
In toluene at 100℃; for 3h; Inert atmosphere; Schlenk technique; | 86% |
2,2'-methylenebis-(4-ethyl-6-tert-butylphenol)
titanium tetrachloride
CH2(CH3CH2C(CH3)3C6H2O)2TiCl2
Conditions | Yield |
---|---|
In diethyl ether (N2 or Ar); -30°C, stirring (2 h, 25°C); removing of the solvent, recrystn. (ether); elem. anal.; | 68% |
2,2'-methylenebis-(4-ethyl-6-tert-butylphenol)
tetrabenzyl titanium
Conditions | Yield |
---|---|
In hexane (N2 or Ar); -40°C, stirring (2 h, 20°C); evapn. of the solvent, recrystn. (hexane, -40°C); elem. anal.; | 58% |
2,2'-methylenebis-(4-ethyl-6-tert-butylphenol)
titanium tetrachloride
(CH2(CH3CH2C(CH3)3C6H2O)2)2Ti
Conditions | Yield |
---|---|
With NEt3 In diethyl ether (N2 or Ar); -40°C, stirring (20°C, 3 h), centrifugation; extn. (ether), removal of the solvent, recrystn. (hexane, -40°C);elem. anal.; | 50% |
2,2'-methylenebis-(4-ethyl-6-tert-butylphenol)
dimethylchloromethylphosphine oxide
2,2'-methylene-bis(6-tert-butyl-4-ethyl-1-dimethylphosphinylmethylenoxybenzene)
Conditions | Yield |
---|---|
With sodium hydroxide | |
With sodium 1) xylene, MeOH, 2) xylene, reflux, 8 h; Yield given. Multistep reaction; |
titanium(IV) isopropylate
2,2'-methylenebis-(4-ethyl-6-tert-butylphenol)
[Ti(OCH(CH3)2)2(CH2(C6H2(O)(C(CH3)3)(CH2CH3))2)]
Conditions | Yield |
---|---|
In toluene byproducts: isopropanol; complex obtained by react. of CH2(C6H2(OH)(t-Bu)Et)2 and Ti(OPri)4 in toluene at 60°C for 3 h; elem. anal.; complex washed with toluene and azeotropic distilated; |
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Reported in EPA TSCA Inventory.
The 2,2'-Methylenebis(4-ethyl-6-tert-butylphenol), with its CAS registry number 88-24-4, has the IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol. And it has the systematic name of 6,6'-Di-tert-butyl-4,4'-diethyl-2,2'-methylenediphenol.
The characteristics of this chemical are as follows: (1)ACD/LogP: 8.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.09; (4)ACD/LogD (pH 7.4): 8.09; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 18.46; (9)Index of Refraction: 1.544; (10)Molar Refractivity: 115.2 cm3; (11)Molar Volume: 364.7 cm3; (12)Polarizability: 45.67×10-24 cm3; (13)Surface Tension: 36.6 dyne/cm; (14)Density: 1.01 g/cm3; (15)Flash Point: 187.5 °C; (16)Enthalpy of Vaporization: 73.86 kJ/mol; (17)Boiling Point: 452.1 °C at 760 mmHg; (18)Vapour Pressure: 8.6E-09 mmHg at 25°C; (19)Exact Mass: 368.27153; (20)MonoIsotopic Mass: 368.27153; (21)Topological Polar Surface Area: 40.5; (22)Heavy Atom Count: 27; (23)Complexity: 416.
When you are dealing with this chemical, you should be very cautious. This is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O
(2)InChI: InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3
(3)InChIKey: GPNYZBKIGXGYNU-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | National Technical Information Service. Vol. AD277-689, | |
rat | LD50 | intraperitoneal | > 10gm/kg (10000mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Journal of Toxicological Sciences. Vol. 17, Pg. 135, 1992. |
rat | LD50 | oral | > 10gm/kg (10000mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Journal of Toxicological Sciences. Vol. 17, Pg. 135, 1992. |