Pyruvaldehyde Pyruvaldehyde
Structural formula
| Business number | 01P1 |
|---|---|
| Molecular formula | C3H4O2 |
| Molecular weight | 72.06 |
| label |
Methylglyoxal, Acetyl formaldehyde, Acetylformaldehyde, Methylglyoxal, 2-Ketopropionaldehyde |
Numbering system
CAS number:78-98-8
MDL number:MFCD00006960
EINECS number:201-164-8
RTECS number:UZ0700000
BRN number:906750
PubChem number:24896540
Physical property data
1. Properties: Yellow viscous liquid with pungent spicy smell and caramel-like sweetness.
2. Density (g/mL, 25/4℃): 1.0455
3. Relative vapor density (g/mL, air=1): Uncertain
4. Melting point (ºC): 25
5. Boiling point (ºC, normal pressure): 72
6. Boiling point (ºC, 5.2kPa): Uncertain
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7. Refractive index (n17D): 1.4209
8. Flash point (ºC ): Uncertain
9. Specific optical rotation (º): Uncertain
10. Autoignition point or ignition temperature (ºC): Uncertain
11. Vapor pressure (kPa, 25ºC): Uncertain
12. Saturation vapor pressure (kPa, 60ºC): Uncertain
13. Heat of combustion (KJ/mol): Uncertain Determined
14. Critical temperature (ºC): Uncertain
15. Critical pressure (KPa): Uncertain
16. Oil and water (octanol/water ) Log value of distribution coefficient: Uncertain
17. Explosion upper limit (%, V/V): Uncertain
18. Explosion lower limit (%, V/V): Uncertain Determine
19. Solubility: Soluble in ethanol, ether and benzene.
Toxicological data
Main irritant effects:
On skin: Irritation to skin and mucous membranes.
On eyes: Irritation effects
Sensitization: No known sensitizing effects.
Ecological data
General remarks
Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.
Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.
Do not discharge materials into the surrounding environment without government permission.
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 16.16
2. Molar volume (cm3/mol): 72.4
3. Isometric ratioCapacity (90.2K): 165.4
4. Surface tension (dyne/cm): 27.1
5. Polarizability (10-24cm3): 6.40
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -0.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 2
6. Topological molecule polar surface area 34.1
7. Number of heavy atoms: 5
8. Surface charge: 0
9. Complexity: 55.9
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
1. Exist in tobacco leaves and smoke.
2. It is easy to polymerize and hygroscopic, and can be stored in sealed tubes for several days.
Storage method
This product should be sealed and stored in a cool, dark place. Storage temperature 4ºC
Synthesis method
1. It is produced by oxidizing acetone or propionaldehyde with selenium dioxide or oxidizing 1,2-propanediol with air under the catalysis of copper powder.
2. Obtained by heating isonitrosoacetone and dilute sulfuric acid; it can also be obtained by distilling a dilute solution of dihydroxyacetone in the presence of calcium carbonate.
Purpose
It is mainly used as an important intermediate for gastric medicine cimetidine, 4-methylimidazole, and can be used in lactic acid or methyl lactate, which is suitable for analgesics, anti-cancer, anti-hypertensive drugs, bactericidal and anti-viral drugs, Antioxidants in rubber products, spices in cosmetics and tobacco industry, etc. It can be used as raw materials for cimetidine, lactic acid, pyruvic acid, analgesics, anti-cancer, anti-hypertensive drugs, desensitizers, cosmetics, etc.
