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.