6-tert-butyl m-cresol

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:88-60-8

MDL number:MFCD00002308

EINECS number:201-842-3

RTECS number:SK1578180

BRN number:1908225

PubChem number:24892153

Physical property data

1. Properties: needle-like crystals.

2. Density (g/mL, 25/4℃): 0.922

3. Relative vapor density (g/mL, air=1): 0.964

4. Melting point (ºC): 46-47

5. Boiling point (ºC, normal pressure): 244; 127ºC (1466pa)

6. Boiling point (ºC): 127 ℃ (1.46kPa), 117-118℃ (1.6kPa) has also been reported

7. Refractive index _(n²⁰_D)：1.5182

8. Flash point (ºC): 105

9. Specific rotation (º): Undetermined

10. Autoignition point Or ignition temperature (ºC): not determined

11. Vapor pressure (kPa, 25ºC): not determined

12. Saturated vapor pressure (kPa, 60ºC): not determined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

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

19. Solubility: Soluble in ethanol, acetone, ethyl acetate and carbon disulfide, slightly soluble in benzene, gasoline, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.34

2. Molar volume (cm³/mol): 170.8

3. Isotonic specific volume (90.2K ): 407.9

4. Surface tension (dyne/cm): 32.5

5. Polarizability (10-24cm3): 20.35

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2.�Number of � bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Mutator variation Number of structures: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 146

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in mainstream smoke.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

Obtained from the reaction of m-cresol and isobutylene in the presence of aluminum trichloride. The reaction is carried out in concentrated sulfuric acid at a reaction temperature of 310-320°C. After the reaction is completed, the finished product is obtained through neutralization and distillation.

Purpose

Organic synthesis intermediates. Used to produce phenolic antioxidant CA, antioxidant 300, and antioxidant BBM.