n,n-di-n-butyl-1,3-propylenediamine n,n-di-n-butyl-1,3-propylenediamine

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:102-83-0

mdl number:mfcd00008219

einecs number:203-059-2

rtecs number:tx7175000

brn number:635829

pubchem number:24893885

physical property data

1. properties: colorless liquid.

2. density (g/ml, 25℃): 0.827

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

4. melting point (ºc): – 50

5. boiling point (ºc, normal pressure): 205

6. boiling point (ºc, mmhg): undetermined

7. refractive index: 1.4463

8. flash point (ºc): undetermined

9. specific rotation (º): undetermined

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

11. vapor pressure (mmhg, 20ºc): not determined

12. saturated vapor pressure (kpa, 55ºc ): 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) distribution coefficient: undetermined

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

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

19. solubility: undetermined

toxicological data

1. skin/eye irritation: start irritation test: rabbit skin contact, 100μg/24h; 2. acute toxicity: rat oral ld50: 820mg/kg; rabbit skin contact ld50: 270μl/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 60.26

2. molar volume (cm³/mol): 221.0

3. isotonic specific volume (90.2k ): 524.5

4. surface tension (dyne/cm): 31.7

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 23.89

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.2

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 9

5. number of tautomers: none

6. topological molecule polar surface area 29.3

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 86.1

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters�:0

12. uncertain number of stereocenters of atoms: 0

13. determined number of stereocenters of chemical bonds: 0

14. uncertain chemical bonds number of stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

none yet

synthesis method

dry n-(3-bromopropyl)phthalimide reacts with dibutylamine at 140-150℃ for 10h to generate n-(3-dibutylaminopropyl)phthalimide imine. then react with hydrochloric acid to obtain 3-(dibutylamino)propylamine hydrochloride, which is neutralized with a base to obtain 3-(di-n-butylamino)propylamine, with a yield of 77%-80%.

purpose

organic synthesis intermediates.