5-Hexen-2-one 5-Hexen-2-one

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:109-49-9

MDL number:MFCD00008793

EINECS number:203-675-1

RTECS number:None

BRN number:1699137

PubChem number:24895450

Physical property data

1. Properties: colorless liquid.

2. Relative density (d²⁷₄₎ : 0.833

3. Relative vapor density (g/mL, air =1): 3.39

4. Relative density (20℃, 4℃): 0.8462

5. Boiling point (ºC, normal pressure): 129.5

6. Boiling point (ºC, mmHg): Not determined

7. Refractive index _(n²⁷_{D )}: 1.4178

8. Flash point (ºC): 23

9. Refractive index at room temperature (n²⁵): 1.4195

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

11. Vapor pressure (mmHg, 20ºC): Not determined

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) distribution coefficient: Undetermined

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

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

19. Solubility: Insoluble in water, easily soluble in alcohol, ether, etc. .

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 29.60

2. Molar volume (cm³/mol): 119.7

3. Isotonic specific volume (90.2K): 264.9

4. Surface tension (dyne/cm): 23.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 11.73

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: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 74.2

10. Number of isotope atoms: 0

11. Determine the atomic stereocenterQuantity: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. No Determine the number of stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants, strong reducing agents, and strong acids.

2. It is flammable, avoid inhaling the vapor and smoke of this product, and avoid contact with eyes and skin.

3. Exist in smoke.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants, reducing agents and acids, and avoid mixed storage. 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

None yet

Purpose

1. Used in the synthesis of spices, pesticides and pharmaceuticals.

2. Organic synthesis.