6-Aminocaproic acid 6-Aminohexanoic acid

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:60-32-2

MDL number:MFCD00008238

EINECS number:200-469-3

RTECS number:MO6300000

BRN number:906872

PubChem number:24890662

Physical property data

1. Properties: White leaf-like crystals. Odorless. Bitter taste.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 203-204

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): 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) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, slightly soluble in Methanol, insoluble in ethanol and ether.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 34.94

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K): 321.6

4. Surface tension (dyne/cm): 42.6

5. Polarizability (10^-24cm³): 13.85

Compute chemical data

1. Hydrophobic parameter calculation parameters�� value (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Yes Number of rotating chemical bonds: 5

5. Number of tautomers: None

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 83.1

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

1. Irritating.

Storage method

Store sealed and protected from light.

Synthesis method

Derived from the hydrolysis of caprolactam. Add caprolactam, concentrated hydrochloric acid and 3 times the amount of distilled water into the reaction tank, stir, raise the temperature and reflux for 1.5 hours, and control the temperature to 103-106°C. After the reaction is completed, the measured conversion rate should be above 95%. Add distilled water to dilute to 10% concentration to obtain 10% 6-aminocaproic acid hydrolyzate. Flow the hydrolyzate evenly into the ion exchange column [packed with 001×7 (732#) strongly acidic styrene-based cation exchange resin] at a flow rate of 5-10L per hour for adsorption. After the flow is finished, close the outlet and soak overnight. Wash the ion exchange column with distilled water and remove the hydrochloric acid (check the effluent to ensure there is no chloride ions). Then, flow 3.5% ammonium hydroxide evenly at a flow rate of 5-10L per hour. After the flow is finished, close the outlet and soak overnight. After continuing to finish ammonium hydroxide the next day, flow into distilled water for elution, and collect the eluate containing 6-aminocaproic acid. Add activated carbon to decolorize, filter, and concentrate the filtrate under reduced pressure at 47-70°C to nearly dryness. Add ethanol while hot and stir to precipitate crystals. After cooling, shake off and filter to obtain the crude product. Dissolve the crude product in distilled water, add activated carbon and decolorize at 60°C for 1 hour. Strain while hot. The filtrate was concentrated under reduced pressure to nearly dryness. Add ethanol to precipitate crystals, cool and filter, wash the crystals with ethanol and dry to obtain 6-aminocaproic acid. The overall yield of caprolactam is 75-80%.

Purpose

1. Biochemical research. Hemostatic agent. Organic Synthesis. Synthetic nylon.