p-t-pentylphenol p-t-pentylphenol
structural formula
| business number | 01r3 |
|---|---|
| molecular formula | c11h16o |
| molecular weight | 164.24 |
| label |
4-(1,1-dimethylpropyl)phenol, 4-tert-amylphenol, 4-(1,1-dimethylpropyl)-phenol, p-tert-pentylphenol |
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.
