Propyl Butyrate Propyl 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:105-66-8

MDL number:MFCD00009396

EINECS number:203-302-0

RTECS number:ET6200000

BRN number:1745552

PubChem number:24851605

Physical property data

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

2. Melting point (℃): -95.2^[2]

3. Boiling point (℃): 142.7^[3]

4. Relative density (water = 1): 0.873^[4]

5. Relative vapor Density (air=1): 4.5^[5]

6. Critical temperature (℃): 326.6^[6]

7. Octanol/water partition coefficient: 2.340^[7]

8. Flash point (℃): 38^[8]

9. Solubility: Slightly soluble in water, soluble in ethanol and ether. ^[9]

10. Refractive index at room temperature (n²⁵): 1.3976

11. Liquid phase standard hot melt ( J·mol^-1·K^-1): 258.8

12. Eccentricity factor: 0.448

Toxicological data

1. Acute toxicity^[10] LD50: 15000mg/kg (rat oral)

2. Irritation No information yet

Ecological data

1. Ecotoxicity No information available

2. Biodegradability No information available

3 .Non-biodegradability No information available

4. Other harmful effects^[11] This substance may be harmful to the environment. Special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 36.25

2. Molar volume (cm³/mol): 147.5

3. Isotonic specific volume (90.2K ): 335.3

4. Surface tension (dyne/cm): 26.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

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: 9

8. Surface charge: 0

9. Complexity: 79

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^[12] Stable

2. Incompatible substances^[13] Strong oxidants, strong acids�Strong alkali

3. Polymerization hazard^[14] No polymerization

Storage method

Storage Precautions^[15] 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, 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

It is produced by the esterification reaction of n-butyric acid and n-propanol under the catalysis of sulfuric acid.

Purpose

1. Mixed solvent used for making cellulose and ether. ^[16]