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

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

EINECS 217-420-7
CAS No. 1843-03-4 Density 1.038 g/cm3
Solubility Melting Point 183-190 °C(lit.)
Formula C37H52O3 Boiling Point 609.416 °C at 760 mmHg
Molecular Weight 544.81 Flash Point 233.376 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 1843-03-4 (1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane) 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;

 

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.

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