Ethyl valerate

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:539-82-2

MDL number:MFCD00009479

EINECS number:208-726-1

RTECS number:None

BRN number:1744680

PubChem ID:None

Physical property data

1. Properties: colorless oily liquid with fruity aroma. ^[1]

2. Melting point (℃): -91.0^[2]

3. Boiling point (℃): 144~145^[3]

4. Relative density (water=1): 0.875^[4]

5. Critical temperature (℃): 297^[5]

6. Octanol/water partition coefficient: 2.34^[6]

7. Flash point (℃): 38^[7]

8. Solubility: Slightly soluble in water. ^[8]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[9] This substance may be harmful to the environment and is harmful to the environment. Bodies of water should be given special attention.

Molecular structure data

1. Molar refractive index: 36.25

2. Molar volume (cm³/mol): 147.5

3. Isotonic specific volume (90.2K ): 335.3

4. Surface tension (dyne/cm): 26.6

5. Polarizability (10^-24cm³): 14.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 79

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. Stability^[10] Stability

2. Incompatible substances^[11] Strong oxygenAgents, strong acids

3. Polymerization hazard^[12] No polymerization

Storage method

Storage Precautions^[13] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants 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

1. Obtained from the thermal esterification and distillation of sodium valerate and ethanol in the presence of sulfuric acid or hydrogen chloride.

2. Preparation method:

Add 250mL of 95% ethanol into a reaction bottle equipped with a stirrer and reflux condenser, and slowly cool it in an ice-water bath. Add 200g of concentrated sulfuric acid, then add 83g (1.0mol) of valeronitrile (2), and heat to reflux with stirring for 10 hours. After cooling, pour into ice water, separate the organic layer, wash with water, dry over anhydrous calcium sulfate, fractionate, collect the fractions at 143-145°C to obtain about 100g of ethyl valerate (1), with a yield of 85%. ^[15]

Purpose

1.GB 2760–1996 stipulates food spices that are allowed to be used. Used in strawberry, apple, jackfruit and other flavors. It is also used as solvent, chromatographic analysis reagent, and organic synthesis intermediate.

2. Used as flavor. ^[14]