p-t-pentylphenol p-t-pentylphenol

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:80-46-6

mdl number:mfcd00002369

einecs number:201-280-9

rtecs number:sm6825000

brn number:1908224

pubchem number:24849381

physical property data

1. properties: white needle-like crystals.

2. density (g/ml, 20/4℃): 0.962

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 94.5

5. boiling point (ºc, normal pressure): 262.5

6. gas phase standard heat of combustion (enthalpy) (kj·mol^-1): -6327.47

7. the gas phase standard claims heat (enthalpy) (kj·mol^-1): -233.6

8. flash point (ºc, open cup): 111

9. specific rotation (º): undetermined

10. solid phase standard heat of combustion (enthalpy) ( kj·mol^-1): -6310.53

11. the solid state standard claims heat (enthalpy) (kj·mol^-1): -305.7

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. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. solubility: soluble in ethanol, ether, benzene and chloroform, almost insoluble in water.

toxicological data

rat caliber ld50: 1830mg/kg;

rabbit skin ld50: 2 mg/kg;

2. neurotoxicity

rabbit skin test: 100mg/24h; rabbit eye test: 1%reaction severity

ecological data

none yet

molecular structure data

1. molar refractive index: 51.15

2. molar volume (cm³/mol): 171.0

3. isotonic specific volume (90.2k ): 410.1

4. surface tension (dyne/cm): 33.0

5. polarizability (10^-24cm³)：20.27

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: 2

5. number of tautomers: 2

6. topological molecule polar surface area 20.2

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity :132

10. number of isotope atoms: 0

11. determined number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

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

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units :1

properties and stability

1. exist in mainstream smoke.

2. it is corrosive and pollutes the environment. oral administration to rats is ld₅₀3.08g/kg.

storage method

this product should be sealed and stored in a cool place.

synthesis method

1. prepared by the condensation of tert-amyl alcohol and phenol.

purpose

organic synthesis. preparation of oil-soluble resins, fumigants, synthesis of organic mercury fungicides, pesticides and rubber intermediates.