5-tert-butyl-1,2,3-trimethylbenzene 5-tert-butyl-1,2,3-trimethylbenzene

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:98-23-7

mdl number:mfcd00043642

einecs number:202-648-1

rtecs number:none

brn number:2076153

pubchem id:none

physical property data

1. characteristics: undetermined

2. density (g/ml, 20℃): undetermined

3. relative vapor density (g/ml, air=1 ): undetermined

4. melting point (ºc): 31-33

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 99.4kpa): not determined

7. refractive index: not determined

8. flash point (ºc): not determined

9. ratio optical rotation (º): not determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (mmhg, 40ºc): not determined

p>

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) partition coefficient: undetermined

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. solubility: undetermined ok

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 59.11

2. molar volume (cm³/mol): 204.9

3. isotonic specific volume (90.2k ): 468.2

4. surface tension (dyne/cm): 27.2

5. dielectric constant: 2.37

6. dipole moment (10^-24cm³):

7. polarizability: 23.43

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

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: 13

8. surface charge: 0

9. complexity: 151

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

none

synthesis method

none

purpose

none