4,4′-thiobis(6-tert-butyl-3-methylphenol)

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:96-69-5

MDL number:MFCD00026287

EINECS number:202-525-2

RTECS number:GP3150000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white to yellowish brown powder.

2. Relative density (g/mL, 25/4℃): 1.06～1.12

3 . Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 161～164

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined Determined

8. Flash point (ºC): 215

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Not determined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in benzene, ethanol, acetone, ether, slightly soluble in petroleum ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 108.82

2. Molar volume (cm³/mol): 320.3

3. etc. Zhangratong (90.2K): 846.3

4. Surface tension (dyne/cm): 48.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 43.14

Compute chemical data

1. sparseReference value for water parameter calculation (XlogP): 7.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4 . Number of rotatable chemical bonds: 4

5. Number of tautomers: 21

6. Topological molecule polar surface area 65.8

7. Heavy atoms Number: 25

8. Surface charge: 0

9. Complexity: 396

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. White to brown powder.
2. Soluble in ethanol, benzene, acetone, ether and naphtha, slightly soluble in petroleum ether, insoluble in water.
3. This product has low toxicity.

Storage method

Store in a cool, dry place, pay attention to moisture and avoid high temperature.

Synthesis method

1.Synthesis of 3-methyl-6-tert-butylphenol. Add resorcinol, isobutylene, aluminum trichloride and concentrated sulfuric acid to the reaction kettle, stir and heat to 310~320°C to carry out alkylation reaction. After the reaction is completed, the reaction product is neutralized and distilled to obtain 3-methyl-6-tert-butylphenol.

2.3-Methyl-6-tert-butyl Phenol and sulfur dichloride react at a temperature of 45 to 50°C. After the reaction is completed, it is dissolved with petroleum ether and cooled to crystallize, and then filtered, washed, and dried to obtain the finished product.

Purpose

This product is a highly efficient and multi-functional sulfur-containing hindered phenolic antioxidant. Due to its excellent structure, this product has dual functions of primary and auxiliary antioxidants. It has a good synergistic effect when used with carbon black. Therefore, it is widely used in plastics, rubber, petroleum products, and rosin resin (antioxidation and color reduction). Especially for polyethylene wire and cable materials (such as communication cable sheath materials, insulation materials, chemical cross-linked polyethylene insulation materials, semi-conductive shielding materials, silane cross-linked polyethylene cable materials, etc.) and high-density polyethylene pipe materials, outdoor use Other black polyethylene materials, etc., have more unique effects. Therefore, it enjoys the reputation of "special antioxidant for polyethylene cable materials and pipe materials" abroad. When used for low-density polyethylene, the added amount is 0.05 parts; for high-density polyethylene, the added amount is 0.25 parts. This product does not pollute or discolor after being added. It can be mixed directly into rubber or made into a water dispersion for latex. In addition, it can also be used in ABS resin. A large amount of test data and practice have confirmed that this product has a good synergistic effect when used in conjunction with carbon black and ultraviolet absorbers such as benzophenone UV-531 and benzotriazole Tinuvin-327.
Used as a non-polluting anti-aging agent for natural rubber, styrene-butadiene rubber, butadiene rubber, nitrile rubber, chloroprene rubber, silicone rubber
agent, the reference dosage is 0.5 to 1 part (mass part). It can also be used as polyethylene antioxidant; when used for low-density polyethylene, the added dosage is 0.05 parts; when used for high-density polyethylene, the added dosage is 0.25 parts. It does not pollute, does not discolor, has low volatility, is highly effective in antioxidants, has excellent thermal stability and weather resistance, and can be directly mixed into rubber or made into a water dispersion for latex. Can also be used in ABS resin.

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