4-sec-Butylphenol 4-sec-Butyl-phenol

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:99-71-8

MDL number:MFCD00002375

EINECS number:202-781-5

RTECS number:SJ8924000

BRN number:1364714

PubChem number:24848074

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): 0.9761

3. Relative vapor density (g/mL, air=1) : Undetermined

4. Melting point (ºC): 61.5

5. Boiling point (ºC, normal pressure): 236~239

6. Boiling point (ºC , 25mmHg): 135-136

7. Refractive index _(n²⁰_D): 1.5206

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 25ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper explosion limit (%, V/V): Undetermined

18. The lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Rat oral LD50: 2450mg/kg; Mouse peritoneal cavity LD50: 66mg/kg; Mouse intravenous injection LD50: 40mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 46.95

2. Molar volume (cm³/mol): 154.4

3. Isotonic specific volume (90.2K ): 377.1

4. Surface tension (dyne/cm): 35.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.61

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: 11

8. Surface charge: 0

9. Complexity: 103

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 1

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.

Storage method

None yet

Synthesis method

1. Prepared by methyl ethyl ketone and phenol in the presence of metal AI.

Purpose

None yet