Isobutyl 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:539-90-2

MDL number:MFCD00027134

EINECS number:208-729-8

RTECS number:ET5020000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 0.8606

3. Relative Steam density (g/cm³, air=1): 5

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, Normal pressure): 157

6. Relative density (20℃, 4℃): 0.8623

7. Refractive index: 1.403

8. Flash point ( ºF): 114

9. Refractive index at room temperature (n²⁰): 1.4045

10. Refractive index at room temperature (n²⁵): 1.4005

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): 337.85

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in ethanol and most non-volatile oils, slightly soluble in water, insoluble in glycerol

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 oral LD50: 9520mg/kg, no detailed description except the lethal dose;

Rabbit dermal LD50: >5gm/kg, except No details other than lethal dose;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 40.84

2. Molar volume (cm³/mol): 164.4

3. Isotonic specific volume (90.2K ): 372.5

4. Surface tension (dyne/cm): 26.3

5. Polarizability (10^-24cm³): 16.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

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: 10

8. Surface charge: 0

9. Complexity: 97.4

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

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

It is produced by the esterification of butyric acid and isobutanol in the presence of concentrated sulfuric acid.
It is obtained by enzymatic synthesis of a mixture of isobutanol and butyric acid from pig pancreas under anhydrous conditions.

Purpose

GB 276011996 stipulates that edible spices are allowed to be used. Mainly used to prepare peach, apricot and berry flavors.