2,6-Dimethylpyrazine 2,6-Dimethylpyrazine

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:108-50-9

MDL number:MFCD00006148

EINECS number:203-589-4

RTECS number:UQ2975000

BRN number:1726

PubChem number:24893550

Physical property data

1. Properties: White to yellow massive crystals with the smell of coffee and roasted peanuts.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 48

5. Boiling point (ºC, normal pressure): 155

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰): 1.5000

8. Flash point (ºC): 52

9. Specific rotation (ºC): Not determined

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

11. Vapor pressure (mmHg, ºC): Not determined Determined

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Properties: Soluble in water and organic solvents.

Toxicological data

1. Acute toxicity: rat oral LD50: 880mg/kg; mouse abdominal LD50: 1080mg/kg;

2. Mutagenicity

Microbial typhoid fever Salmonella mutation: 4μmol/plate;

E. coli gene mutation test: 3300mg/L;

Hamster ovary cytogenetic analysis test: 2500mg/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 32.08

2. Molar volume (cm³/mol): 108.4

3. Isotonic specific volume (90.2K): 270.8

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10-24cm3): 12.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 25.8

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 64.9

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

Avoid contact with oxides.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The packaging requires sealing and should be stored separately from oxidants. Mixed storage is strictly prohibited. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

After the condensation polymerization of 1,2-diaminopropane, 2,6-dimethylpyrazine is separated from 2,5-dimethylpyrazine using a chromatography column.

Purpose

GB 2760-2001 stipulates the permitted food spices. Mainly used. Formulate flavors such as chocolate, coffee, meat and nuts. Used in various foods, processed products, and flavors.