Ethyl Levulinate

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:539-88-8

MDL number:MFCD00009209

EINECS number:208-728-2

RTECS number:OI1700000

BRN number:507641

PubChem number:24887428

Physical property data

1. Properties: colorless to light yellow liquid

2. Density (g/ cm³, 25/4℃): 1.012

3. Relative vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 203~205

6. Boiling point (ºC, 8kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.423

8. Flash point (ºC): 90

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12 . Saturated vapor pressure (kPa, 55.1ºC): 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. Lower explosion limit (%, V/V): Undetermined

Solubility: Undetermined

Toxicological data

1. Skin/eye irritation data: Standard Draize test rabbit direct contact with skin: 500mg/24HREACTION SEVERITY: Mild;

2. Acute toxicity: Rat oral LD50: >5gm/kg, No detailed description except the lethal dose;

Rabbit transdermal LD50: >5gm/kg, no detailed description except the lethal dose;

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 36.28

2. Molar volume (cm³/mol): 144.6

3. Isotonic specific volume (90.2K ): 340.4

4. Surface tension (dyne/cm): 30.6

5. Polarizability (10^-24cm³): 14.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 3

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 129

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. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. It is produced by the direct esterification of levulinic acid and ethanol in benzene or toluene in the presence of sulfuric acid.

Purpose

GB 2760-96 stipulates the permitted food spices.