2-methyl-4-phenyl-2-butanol 2-methyl-4-phenyl-2-butanol

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:103-05-9

mdl number:mfcd00004472

einecs number:203-074-4

rtecs number:el5785000

brn number:none

pubchem id:none

physical property data

1. characteristics: colorless or light yellow liquid with aroma.
2. density (g/ml, 25℃): 0.966
3. relative vapor density (g/ml, air=1): undetermined
4. melting point (ºc ): 84-85
5. boiling point (ºc, normal pressure): 238
6. boiling point (ºc, 1.73kpa): 119-121℃
7. refractive index: 1.509
8. flash point (ºc): 110
9. specific rotation (º): not determined
10. autoignition point or ignition temperature (ºc): not determined
11. vapor pressure (mmhg, 20ºc): undetermined
12. saturation vapor pressure (kpa, ºc): undetermined
13. heat of combustion (kj/mol): undetermined
14. critical temperature (ºc): undetermined
15. critical pressure (kpa): undetermined
16. oil-water (octanol/water) partition coefficient pair value: undetermined
17. upper explosion limit (%, v/v): undetermined
18. lower explosion limit (%, v/v): undetermined
19. dissolution properties: insoluble in water, soluble in organic solvents such as ethanol.

toxicological data

acute toxicity: rat oral ld50: 2200mg/kg; rabbit skin contact ld50: 3500mg/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 51.20

2. molar volume (cm³/mol): 169.3

3. isotonic specific volume (90.2k ): 415.0

4. surface tension (dyne/cm): 36.1

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 20.29

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: 3

5. number of tautomers: none

6. topological molecule polar surface area 20.2

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 123

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 yet

storage method

none yet

synthesis method

obtained by grignard reaction of phenethyl magnesium bromide and acetone.

purpose

used for flavoring food and cosmetics.