3-methyl-3-pentanol 3-methyl-3-pentanol

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:77-74-7

mdl number:mfcd00004483

einecs number:201-053-4

rtecs number:sa7450000

brn number:1731456

pubchem number:24885795

physical property data

1. properties: colorless liquid

2. density (g/ml, 25/4℃): 0.8281

3. relative density (25℃, 4℃) :0.8238

4. melting point (ºc): -23.6°c

5. boiling point (ºc, normal pressure): 123.4°c

6. normal temperature refractive index (n²⁰): 1.4186

7. refractive index: 1.4186

8. flash point (ºc): 46°c

9. specific optical rotation (º): 22° (c=8,6n hcl)

10. refractive index at room temperature (n²⁵): 1.4163

11. vapor pressure (kpa, 25ºc): uncertain

12. saturated vapor pressure (kpa, 60ºc): uncertain

13. heat of combustion (kj/ mol): uncertain

14. critical temperature (ºc): 302.45

15. critical pressure (mpa): 3.52

16. oil and water (octanol /water) distribution coefficient: uncertain

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

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

19. solubility: insoluble in water, miscible in alcohol, ether, etc.

toxicological data

1. acute toxicity

rat caliber ld50: 710mg/kg; mouse caliber ld50: 750mg/kg;

mouse subcutaneous ld50: 1100mg/kg;

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ecological data

none yet

molecular structure data

1. molar refractive index: 31.34

2. molar volume (cm³/mol): 125.1

3. isotonic specific volume (90.2k ): 282.6

4. surface tension (dyne/cm): 26.0

5. polarizability (10^-24cm³): 12.42

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: 2

5. number of tautomers: none

6. topological molecule polar surface area 20.2

7. number of heavy atoms :7

8. surface charge: 0

9. complexity: 46.1

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

store in a sealed container at room temperature.

synthesis method

none yet

purpose

used as a solvent and also used in organic synthesis