2-Ethylbutyric acid

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:88-09-5

MDL number:MFCD00002670

EINECS number:201-796-4

RTECS number:ET1400000

BRN number:1098634

PubChem number:24845433

Physical property data

1. Properties: colorless liquid. It smells like sourness.

2. Relative density (g/mL, 10/4℃): 0.9239

3. Relative density (g/mL, 20/20℃): 0.9225

4. Melting point (ºC): -31.8

5. Boiling point (ºC, normal pressure): 194.5~195

6. Relative density (20℃, 4℃) : 0.9239

7. Refractive index _(n²⁰_D): 1.4132

8. Flash point (ºC, open): 87

9. Refractive index at room temperature (n²⁰): 1.4132

10. Liquid phase standard hot melt (J ·mol^-1·K^-1): 254.3

11. Vapor pressure (kPa, 20ºC): 0.0080

12. Vapor pressure (kPa, 90ºC): 1.87

13. Heat of combustion (KJ/mol): 3506.86

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Dissociation constant (25ºC, water): 2.03×10^-5

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Can be mixed with alcohol, Ether and benzene are miscible. Dissolves 0.22% in water at 20°C; water dissolves 3.3% in 2-ethylbutyric acid.

Toxicological data

Low toxicity. The oral LD50 in rats is 2200mg/kg, which is irritating to the eyes.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 31.36

2. Molar volume (cm³/mol): 122.5

3. Isotonic specific volume (90.2K ): 290.0

4,  Surface tension (dyne/cm): 31.3

5. Polarizability (10^-24cm³): 12.43

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.6

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Rat oral administration LD502200mg/kg, rabbit skin application LD50520mg/kg. Operators should wear protective equipment.

2. Found in flue-cured tobacco leaves.
　

Storage method

Keep in a sealed and cool place.

100kg aluminum drum. Store and transport according to general chemical regulations
.

Synthesis method

1. 2-Ethylbutanol is oxidized to generate acid.

2. 3-pentanol in 2-ethylbutyric acid can be obtained by reacting with anhydrous formic acid under the action of sulfuric acid.

3. Dehydrogenation to generate 2- Vinylpyridine.

4. Tobacco: FC, 40, synthesis: can be separated from tar base.

Purpose

This product is an intermediate for the manufacture of esters and dyes, used as plasticizers, flavorings, and dryers. Agents, surface coating agents, preservatives and raw materials for drugs, and can also be used as raw materials for cosmetics. This product is a spice that is allowed to be used according to my country’s GB2760-86. It is mainly used to prepare flavors such as strawberry, cheese, and nuts.