Structural formula
| Business number | 02BE |
|---|---|
| Molecular formula | C12H18O |
| Molecular weight | 178.27 |
| label |
2-(1,1-dimethylethyl)-4-ethylphenol, 2-(1,1-Dimethylethyl)-4-ethyl-pheno |
Numbering system
CAS number:96-70-8
MDL number:MFCD00069413
EINECS number:202-526-8
RTECS number:TY3605000
BRN number:None
PubChem ID:None
Physical property data
1. Properties: Undetermined
2. Density (g/mL, 20?): 0.939
3. Relative vapor density (g/mL, air=1) : Undetermined
4. Melting point (ºC): 41-44
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point ( ºC, 50mmHg): 178
7. Refractive index: not determined
8. Flash point (ºC): not determined
9. Specific rotation ( º): Not determined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20.2ºC): Not determined
12. Saturated vapor pressure (kPa, ºC): 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: Undetermined
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 56.07
2. Molar volume (cm3/mol): 187.3
3. Isotonic specific volume (90.2K ): 446.9
4. Surface tension (dyne/cm): 32.3
5. Polarizability (10-24cm3): 22.22
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 4
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: 3
6. Topological molecular polar surface area (TPSA): 20.2
p>
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 157
10. Number of isotope atoms : 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the chemical bond configuration Number of centers: 0
14. Number of uncertain chemical bond stereocenters: 0
15.Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
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