p-tert-octylphenol p-(1,1,3,3-Tetramethylbutyl)phenol

Structural formula

Business number	03T6
Molecular formula	C14H22O
Molecular weight	206.32
label	4-(1,1,3,3-Tetramethylbutyl)phenol, Octylphenol, 4-(tert-octyl)phenol, 4-(1,1,3,3-tetramethylbutyl)-pheno, aromatic compounds

• 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:140-66-9

MDL number:MFCD00002368

EINECS number:205-426-2

RTECS number:SM9625000

BRN number:513992

PubChem number:24857490

Physical property data

1. Physical property data

1. Characteristics: white flaky crystal

2. Density (g/mL,25/4℃):0.889

3. Melting point (ºC):83 ºC

4. Boiling point (ºC,Normal pressure):279 ºC

5. Flashpoint (ºC): 138 ºC

6. Solubility: Insoluble in water, soluble in ethanol, toluene, acetone and other organic solvents.

Toxicological data

2. Toxicological data:

1, acute toxicity: rat oral LD50: 4600 mg/kg;

Orally administered to mice LD50 : 3210 mg/kg;

Rabbit skinLD50: 1880 mg/kg.

Ecological data

3. Ecological data:

1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies. SPAN>

Molecular structure data

5. Molecular property data:

1. Molar refractive index:65.05

2. Molar volume (m³/ mol):220.5

3. Isotonic specific volume (90.2K): Orally administered to mice LD50：3210 mg/kg;

Rabbit SkinLD50: 1880 mg/kg.

Ecological data

3. Ecological data:

1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies. SPAN>

Molecular structure data

5. Molecular property data:

1. Molar refractive index:65.05

2. Molar volume (m³/ mol):220.5

3. Isotonic specific volume (90.2K): 529.4

4. Surface tension (dyne/cm): 33.1

5. Polarizability（10^-24cm³):25.78

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: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 192

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure. SPAN>

Storage method

Stored sealed in a dry and cool place.

Synthesis method

None yet

Purpose

1. Widely used in the manufacture of oil-soluble phenolic resins, surfactants, adhesives, etc.

2.For the production of octyl Phenol polyoxyethylene ethers and Octylphenol formaldehyde resin is also widely used as nonionic surfactant, textile auxiliary, oil field auxiliary, and antioxidant Raw materials for agents and rubber vulcanizers. SPAN>

le=”FONT-SIZE: 9pt; FONT-FAMILY: ‘Arial’,’sans-serif'”>529.4

4. Surface tension (dyne/cm): 33.1

5. Polarizability（10^-24cm³):25.78

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: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 192

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure. SPAN>

Storage method

Stored sealed in a dry and cool place.

Synthesis method

None yet

Purpose

1. Widely used in the manufacture of oil-soluble phenolic resins, surfactants, adhesives, etc.

2.For the production of octyl Phenol polyoxyethylene ethers and Octylphenol formaldehyde resin is also widely used as nonionic surfactant, textile auxiliary, oil field auxiliary, and antioxidant Raw materials for agents and rubber vulcanizers. SPAN>