Isobutyl propionate

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:540-42-1

MDL number:MFCD00009307

EINECS number:208-746-0

RTECS number:UF4930000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: water-white liquid with ether smell. ^[1]

2. Melting point (℃): -71.4^[2]

3. Boiling point (℃): 137^[3]

4. Relative density (water = 1): 0.89^[4]

5. Octanol /Water partition coefficient: 2.260^[5]

6. Flash point (℃): 26.11^[6]

7 .Solubility: Insoluble in water, easily soluble in ethanol and ether. ^[7]

Toxicological data

1. Acute toxicity^[8]

LD50: 5599mg/kg (rabbit oral)

2. Irritation No information yet

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3. Non-biodegradability No information available

4. Other harmful effects^[9] This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 36.21

2. Molar volume (cm³/mol): 147.9

3. Isotonic specific volume (90.2K ): 332.7

4. Surface tension (dyne/cm): 25.5

5. Polarizability (10^-24cm³): 14.35

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

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: 86.9

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. It may cause combustion and explosion when exposed to open flame, high heat or strong oxidant.

2. Stability^[10] Stable

3. Incompatible substances^[11] Strong oxidants, strong acids

4. Polymerization hazards^[12] No aggregation

Storage method

Storage Precautions^[13] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. 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

Obtained from the direct esterification of isobutyl alcohol and propionic acid.

Purpose

1.GB 2760-96 stipulates that edible spices are allowed to be used. Mainly used to prepare fruit flavors such as rum and strawberry. Coating solvents, spices, organic synthesis intermediates.

2. Used as paint solvents, spices, and organic synthesis. ^[14]