Pyruvaldehyde Pyruvaldehyde

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: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 _(n¹⁷_D): 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.