Isopentyl butyrate Isopentyl butyrate

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:106-27-4

MDL number:MFCD00044888

EINECS number:203-380-8

RTECS number:ET5034000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless or slightly yellow transparent liquid. It has a strong banana and pear aroma.

2. Relative density (g/mL, 19/15℃): 0.886

3. Relative vapor density (g/mL, air=1): 5.45

4. Melting point (ºC): -73.2

5. Boiling point (ºC, normal pressure): 179

6. Relative density (20℃, 4℃): 0.8642

7. Refractive index (n20ºC): 1.4110

8. Flash point (ºC, closed): 72

9. Relative density (25℃, 4 ℃): 0.8599

10. Refractive index at room temperature (n²⁵): 1.4087

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Vapor pressure (kPa, 21.2 ºC): 0.13

13. Heat of combustion (KJ/mol): 5494.8

14. Heat of evaporation (KJ/mol) ): 39.3

15. Heat of formation (KJ/mol): 621.6

16. Critical temperature (ºC): 346.95

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

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

19. Solubility: Almost insoluble in water, propylene glycol, and glycerol. Easily soluble in ethanol and ether.

Toxicological data

This product is basically non-toxic. Rat oral LD50: 12.21g/kg. However, it is irritating to the skin and has anesthetic properties when inhaling high-concentration steam.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 45.47

2. Molar volume (cm³/mol): 180.9

3. IsotonicCapacity (90.2K): 412.3

4. Surface tension (dyne/cm): 26.9

5. Dielectric constant:

6. Even Polar distance (10^-24cm³):

7. Polarizability: 18.02

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 108

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. Avoid contact with oxidants. Isoamyl butyrate is not easily hydrolyzed, but is easily hydrolyzed in the presence of hydrochloric acid or caustic alkali.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

2. Packed in galvanized iron drum or aluminum drum. There are no special requirements for storage and transportation.

Synthesis method

1. It is obtained by heating esterification of isoamyl alcohol and n-butyric acid in the presence of concentrated sulfuric acid or Twitchell reagent and then fractionation and purification.

Heteropolytungstic acid catalytic method
Add 0.121 mol of isoamyl alcohol, 0.1 l mol of butyric acid, 0.15 g of heteropolytungstic acid, 5 mL of benzene and zeolite into a 100 mL flask, and perform a reflux reaction at 122~132°C for 1.5 h to obtain the finished product. The esterification rate can be Reached 97.8%.
Sulfuric acid catalytic method
Add isoamyl alcohol, butyric acid and sulfuric acid to the reaction kettle successively, and heat and reflux for several hours. After cooling, neutralize with 10% NaOH solution, then wash with water until neutral, finally dry with anhydrous calcium chloride and distill under reduced pressure to obtain the product.

Prepared from the esterification of isoamyl alcohol and butyric acid, followed by neutralization, washing and drying.

Refining method: In addition to butyric acid and isoamyl alcohol, the impurities include butyrate esters of amyl alcohol, butanol and hexanol. During refining, wash with sodium bicarbonate and water, dry with anhydrous sodium sulfate or potassium carbonate, and distill.

Purpose

1. Widely used in preparing various juice flavors. Such as: apricot, banana, pear, apple and other flavors. Can be used as food additives.

2.Isoamyl butyrate is an edible spice allowed to be used in my country and can be used to prepare fruity flavors such as apples and bananas. For flavoring of food flavors and rum, the dosage is based on normal production needs. Generally, it is 570mg/kg in chewing gum; 79mg/kg in candy; 51mg/kg in baked goods; 34mg/kg in cold drinks. 13mg/kg in soft drinks.