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.