2,2-diethyl-1,3-propanediol

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:115-76-4

mdl number:mfcd00004695

einecs number:204-103-3

rtecs number:ty5250000

brn number:none

pubchem number:24893312

physical property data

1. character: undetermined

2. density (g/ml,20℃): undetermined

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

4. melting point (ºc): 59-61

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

6. boiling point (ºc,10mmhg): 160

7. refractive index: undetermined

8. flashpoint (ºc): 102

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg,25ºc): undetermined

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. oil and water (octanol/log value of the partition coefficient for water: undetermined

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

rabbit transdermal ld5o：4240ul/kg

ecological data

none

molecular structure data

5. molecular property data:

1、 moore refractive index: 37.51

2、 moore volume (m³/mol):139.1

3、 isotonic specific volume (90.2k) ：339.2

4、 surface tension (dyne/cm):35.3

5、 polarizability (10^-24cm³):14.87

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.8

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 4

5. number of tautomers: none

6. topological molecule polar surface area 40.5

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 61.3

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

family: arial; mso-font-kerning: 0pt”>339.2

4、 surface tension (dyne/cm):35.3

5、 polarizability (10^-24cm³):14.87

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.8

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 4

5. number of tautomers: none

6. topological molecule polar surface area 40.5

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 61.3

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