2-tert-butylphenol
Structural formula
| Business number | 01Z6 |
|---|---|
| Molecular formula | C10H14O |
| Molecular weight | 150.22 |
| label |
o-tert-butylphenol, 2-Hydroxy-1-tert-butylbenzene, 2-(1,1-dimethylethyl)phenol, 2-(1,1-Dimethylethyl)phenol, 2-tert-butyl-1-hydroxybenzene, o-tert-Butylphenol |
Numbering system
CAS number:88-18-6
MDL number:MFCD00002223
EINECS number:201-807-2
RTECS number:SJ8921000
BRN number:1907120
PubChem number:24892164
Physical property data
1. Properties: crystalline.
2. Density (g/mL, 25/4℃): 0.9783
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): -7
5. Boiling point (ºC, normal pressure): 221-224
6. Boiling point (ºC, 5.2kPa): Not available Confirm
7. Refractive index (n20D): 1.516
8. Flash Point (ºC): 110
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
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. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V) : Undetermined
19. Solubility: Soluble in ethanol and ether.
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 35.46
2. Molar volume (cm3/mol): 125.2
3. Isotonic specific volume (90.2K ): 290.3
4. Surface tension (dyne/cm): 28.8
5. Polarizability (10-24cm3): 14.06
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: 1
5. Number of tautomers: 3
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 123
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain stereocenters of atoms: 0
13. The number of determined stereocenters of chemical bonds: 0
14. The number of uncertain stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
1. Exist in flue-cured tobacco leaves and smoke.
Storage method
1. Store in sealed and protected form.
Synthesis method
1. Tobacco: FC, 18.
Purpose
Organic Synthesis. This product is mainly used as raw materials for antioxidants, plant protection agents, synthetic resins, pharmaceuticals, pesticide intermediates and flavors and fragrances.
