1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane supplier

Name
1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane
EINECS 217-420-7
CAS No. 1843-03-4
Article Data23
CAS DataBase
Density 1.038 g/cm³
Solubility 0.02ng/L at 20℃
Melting Point 183-190 °C(lit.)
Formula C₃₇H₅₂O₃
Boiling Point 609.416 °C at 760 mmHg
Molecular Weight 544.818
Flash Point 233.376 °C
Transport Information
Appearance off-white to tan Crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms m-Cresol,4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[6-tert-butyl- (7CI,8CI);1,1,3-Tri(3-tert-butyl-4-hydroxy-6-methylphenyl)butane;1,1,3-Tri(4-hydroxy-2-methyl-5-tert-butylphenyl)butane;1,1,3-Tris(2-methyl-5-tert-butyl-4-hydroxyphenyl)butane;1,1,3-Tris(2'-methyl-4'-hydroxy-5'-tert-butylphenyl)butane;1,1,3-Tris(3-tert-butyl-4-hydroxy-6-methylphenyl)butane;1,1,3-Tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butane;1,1,3-Tris-(2-methyl-4-hydroxy-5-tertiary butylphenyl)butane;1,1,3-Tris-(2'-methyl-4'-hydroxy-5'-t-butylphenyl)butane;Mark AO 30;Mixxim AO 30;TPNC;Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane;Trisalkofen BMB;
PSA 60.69000
LogP 9.94680

Synthetic route

: 2564-83-2, 45842-10-2
2,2,6,6-Tetramethyl-1-piperidinyloxy free radical

: 1843-03-4
1,1,3-tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane

: C37H52O3*3C9H18NO

Conditions

Conditions	Yield
In toluene	86%

: 125274-23-9
(E)-3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoic acid

: 1843-03-4
1,1,3-tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane

: CLM_007

Conditions

Conditions	Yield
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide at 20℃; for 24h;	70%

: 1843-03-4
1,1,3-tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane

: 1638-75-1
dimethylchloromethylphosphine oxide

: 139613-06-2
1,1,3-tris(5'-tert-butyl-2'-methyl-4'-dimethylphosphinylmethyleneoxybenzene)butane

Conditions

Conditions	Yield
With sodium hydroxide
With sodium 1) xylene, MeOH, 2) xylene, reflux, 8 h; Yield given. Multistep reaction;

: 1843-03-4
1,1,3-tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 21982-27-4
C40H52O6

Conditions

Conditions	Yield
With trichlorophosphate

: 2-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl chloride

: 1843-03-4
1,1,3-tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane

: 1,1,3-tris[2-methyl-4-(3,5-di-tert-butyl-4-hydroxyphenylpropionyloxy)-5-tert-butylphenyl]butane

Conditions

Conditions	Yield
With triethylamine In water; toluene

1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane Consensus Reports

Reported in EPA TSCA Inventory.

1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane Specification

The 1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane, with the CAS registry number 1843-03-4, is also known as 1,1-Bis(3-tert-butyl-6-methyl-4-hydroxyphenyl)butane. It belongs to the product categories of Industrial/Fine Chemicals; Organics. Its EINECS number is 217-420-7. This chemical's molecular formula is C₃₇H₅₂O₃ and molecular weight is 544.81. What's more, its systematic name is 4,4',4''-(1,1,3-Butanetriyl)tris[5-methyl-2-(2-methyl-2-propanyl)phenol]. This chemical is a kind of fine phenolic antioxidants. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of 1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane are: (1)ACD/LogP: 8.77 # of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): 8.77; (3)ACD/LogD (pH 7.4): 8.77; (4)ACD/BCF (pH 5.5): 1000000.00; (5)ACD/BCF (pH 7.4): 1000000.00; (6)ACD/KOC (pH 5.5): 1405612.00; (7)ACD/KOC (pH 7.4): 1404100.00; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 60.69 Å²; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 169.24 cm³; (14)Molar Volume: 524.732 cm³; (15)Polarizability: 67.092×10^-24cm³; (16)Surface Tension: 38.7540016174316 dyne/cm; (17)Density: 1.038 g/cm³; (18)Flash Point: 233.376 °C; (19)Enthalpy of Vaporization: 93.851 kJ/mol; (20)Boiling Point: 609.416 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by condensation reaction between 6-tert-Butyl-m-cresol and butyraldehyde. Thereinto 6-tert-Butyl-m-cresol can be prepared by m-cresol and isobutene.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(c(cc1C(C)(C)C)C(C)CC(c2cc(c(O)cc2C)C(C)(C)C)c3cc(c(O)cc3C)C(C)(C)C)C
(2)Std. InChI: InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3
(3)Std. InChIKey: PRWJPWSKLXYEPD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LD50	unreported	16100mg/kg (16100mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(7), Pg. 74, 1977.

Product Name

1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane

Synthetic route

1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane Consensus Reports

1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane Specification

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