2-tert-butylphenol

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:88-18-6

MDL number:MFCD00002223

EINECS number:201-807-2

RTECS number:SJ8921000

BRN number:1907120

PubChem number:24892164

Physical property data

1. Properties: crystalline.

2. Density (g/mL, 25/4℃): 0.9783

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

4. Melting point (ºC): -7

5. Boiling point (ºC, normal pressure): 221-224

6. Boiling point (ºC, 5.2kPa): Not available Confirm

7. Refractive index _(n²⁰_D): 1.516

8. Flash Point (ºC): 110

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined

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

18. Explosion lower limit (%, V/V) : Undetermined

19. Solubility: Soluble in ethanol and ether.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 35.46

2. Molar volume (cm³/mol): 125.2

3. Isotonic specific volume (90.2K ): 290.3

4. Surface tension (dyne/cm): 28.8

5. Polarizability (10-24cm3): 14.06

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 123

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 flue-cured tobacco leaves and smoke.

Storage method

1. Store in sealed and protected form.

Synthesis method

1. Tobacco: FC, 18.

Purpose

Organic Synthesis. This product is mainly used as raw materials for antioxidants, plant protection agents, synthetic resins, pharmaceuticals, pesticide intermediates and flavors and fragrances.