2-ethyl-2-n-butyl-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:115-84-4

mdl number:mfcd00004697

einecs number:204-111-7

rtecs number:ty3605000

brn number:1737392

pubchem number:24848527

physical property data

1. properties: undetermined

2. density (g/ml, 20℃): 0.93

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

4. melting point (ºc): 43.8

5. boiling point (ºc, normal pressure): 262, 178ºc (6665pa)

6. boiling point (ºc, 50mmhg): 178

7. sub>: 1.4587

8. flash point (ºc): >110

9. specific rotation (º): undetermined

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

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

12. saturated vapor pressure (kpa, ºc): not determined

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. the lower explosion limit (%, v/v) has not been determined:

19. solubility: has not been determined

toxicological data

1. acute toxicity: rat oral ld5o: 5040mg/kg

rabbit transdermal ld5o: 3810mg/kg

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 46.78

2. molar volume (cm³/mol): 172.1

3. isotonic specific volume (90.2k): 418.7

4. surface tension (dyne/cm): 35.0

5. polarizability (10^-24cm³): 18.54

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.8

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 40.5

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 87.6

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine ��number of stereocenters of chemical bonds: 0

14. number of stereocenters of uncertain chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

1. exist in smoke.

storage method

none

synthesis method

none

purpose

additive flame retardant, mainly used in pbt and abs/pc polymer alloys, has better melt flow rate and higher flame retardant efficiency