Isobutyl formate

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:542-55-2

MDL number:MFCD00003293

EINECS number:208-818-1

RTECS number:LQ8650000

BRN number:None

PubChem ID:None

Physical property data

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

2. Melting point (℃): -95.8^[2]

3. Boiling point (℃): 98.4^[3]

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

5. Relative vapor Density (air=1): 3.52^[5]

6. Saturated vapor pressure (kPa): 4.35 (20℃)^[6]

7. Critical pressure (MPa): 3.85^[7]

8. Octanol/water partition coefficient: 1.23^[8]

9. Flash point (℃): 4^[9]

10. Ignition temperature (℃): 322^{[10 ]}

11. Explosion upper limit (%): 8^[11]

12. Explosion lower limit (%): 1.7 ^[12]

13. Solubility: Slightly soluble in water, miscible in ethanol, ether, benzene and petroleum ether. ^[13]

14. Relative density (25℃, 4℃): 0.8732

15. Viscosity (mPa·s, 20ºC): 0.680× 10^-3

16. Refractive index at room temperature (n²⁵): 1.3835

17. Heat of evaporation (KJ/mol , 98.4ºC): 33.57

18. Specific heat capacity (KJ/(kg·K), 58.2ºC, constant pressure): 2.06

19. Critical density (g·cm^-3): 0.288

20. Critical volume (cm³·mol^-1): 355

21. Critical compression factor: 0.301

22. Eccentricity factor: 0.390

23. Liquid phase standard hot melt (J·mol^-1· K^-1)：214.4

Toxicological data

1. Acute toxicity: Rabbit oral LD50: 3064 mg/kg, no detailed description except the lethal dose;

2. Its vapor has a strong irritating effect on the eyes, nose, and tongue, and the toxicity is Butyl formate is similar.

3. Acute toxicity^[14] LD50: 3064mg/kg (rabbit oral)

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[15] This substance May be harmful to the environment, special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 27.10

2. Molar volume (cm³/mol): 115.1

3. Isotonic specific volume (90.2K ���: 257.0

4. Surface tension (dyne/cm): 24.8

5. Polarizability (10^-24cm³ ): 10.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 50

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^[16] Stable

2. Incompatible substances ^[17] Strong oxidants, alkalis, acids

3. Polymerization hazards^[18] No aggregation

Storage method

Storage Precautions^[19] Store 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, acids, and alkalis, 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

The finished product is obtained by esterifying methanol and isobutanol in the presence of sulfuric acid, and then dehydrating and refining it.

Purpose

Used as a solvent for cellulose, resin and paint, and also used in the manufacture of spices, pesticides and organic synthesis. ^[20]

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