5-tert-butyl m-xylene 5-tert-Butyl-m-xylene
Structural formula
| Business number | 02DL |
|---|---|
| Molecular formula | C12H18 |
| Molecular weight | 162.27 |
| label |
3,5-Dimethyltert-butylbenzene, 1,3-Dimethyl-5-tert-butylbenzene, 1-tert-butyl-3,5-dimethylbenzene, 1-(1,1-dimethylethyl)-3,5-xylene, (CH3)3CC6H3(CH3)2, 1-Tert-butyl-3,5-dimethylbenzene, Sym.-tert-butyl-m-xylene, 3,5-Dimethyl-tert-butylbenzen, 1-(1,1-Dimethylethyl)-3,5-dimethyl-benzene |
Numbering system
CAS number:98-19-1
MDL number:MFCD00008832
EINECS number:202-647-6
RTECS number:ZE3900000
BRN number:1853314
PubChem number:24852419
Physical property data
1. Properties: Solid.
2. Density (g/mL, 20℃): 0.867
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): -17
5. Boiling point (ºC, normal pressure): 205-206
6. Boiling point (ºC, 99.4kPa): 200-202
7. Refractive index: 1.495
8. Flash point (ºC): 72
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 40ºC): Not determined
12. Saturated vapor pressure ( kPa, 20ºC): 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) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/ V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Rat oral LDL0: 5mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 54.28
2. Molar volume (cm3/mol): 188.6
3. Isotonic specific volume (90.2K ): 430.6
4. Surface tension (dyne/cm): 27.1
5. Dielectric constant: 2.37
6. Dipole moment (10-24cm3):
7. Polarizability: 21.52
Calculate chemical numbers�
1. Reference value for hydrophobic parameter calculation (XlogP): 4.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 131
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
None
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
Obtained from the reaction of m-xylene and tert-butanol.
Purpose
Pharmaceutical and fragrance intermediates.
