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.