2-Methylpyrazine 2-Methylpyrazine

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:109-08-0

MDL number:MFCD00006142

EINECS number:203-645-8

RTECS number:UQ3675000

BRN number:105778

PubChem number:24901629

Physical property data

1. Properties: Colorless to slightly yellow liquid, with a fragrance similar to that produced when heating beef and nuts and cocoa.

2. Density (g/mL, 25℃): 1.03

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

4. Melting point (ºC): -29

5. Boiling point (ºC, normal pressure): 137

6. Boiling point (ºC, 763 mm Hg): Undetermined

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7. Refractive index (_D²⁰): 1.504

8. Flash point (ºC): 50

9. Specific rotation (ºC): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC) : Undetermined

12. Saturated vapor pressure (kPa, ℃): 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. Explosion lower limit (%, V/V): Undetermined

19 . Solubility: Miscible in water, ethanol, acetone and most non-volatile oils.

Toxicological data

1. Acute toxicity: Rat oral LD50: 1800mg/kg; Mouse abdominal LD50: 1820mg/kg;

2. Mutagenicity

Yeast cell gene Mutation: 8500mg/L;

Cytogenetic analysis of hamster ovary: 2500mg/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 27.26

2. Molar volume (cm³/mol): 92.1

3. ��� Zhang specific volume (90.2K): 233.2

4. Surface tension (dyne/cm): 41.0

5. Polarizability (10-24cm3): 10.80

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: 7

8. Surface charge: 0

9. Complexity: 54

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 storage temperature should not exceed 30℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

2-Methylpyrazine can be prepared by catalytic dehydrogenation of 2-methylpiperazine or by condensation of pyruvic aldehyde and ethylenediamine.

Purpose

Used in dye and pharmaceutical industries, and also used as food flavor additives.