Butyl benzoate

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:136-60-7

MDL number:MFCD00009439

EINECS number:205-252-7

RTECS number:DG4925000

BRN number:1867073

PubChem number:24901912

Physical property data

1. Properties: colorless oily liquid with slight fruity aroma.

2. Relative density (g/mL, 25/25℃): 1.005

3. Relative density (25℃, 4℃): 0.9502^86.7

4. Melting point (ºC): -22

5. Boiling point (ºC, normal pressure): 250

6. Relative density (20℃, 4℃): 1.0061

7. Refractive index (25ºC): 1.4940

8. Flash point (ºC, opening): 107

9. Refraction at room temperature Rate (n²⁰): 1.4964

10. Liquid phase standard hot melt (J·mol^-1·K^-1): 292.4

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Miscible with ethanol and ether, almost insoluble in water. Dissolved in water at 20°C <0.01%; water dissolved in butyl benzoate 0.32%.

Toxicological data

1. Skin/eye irritation data: rabbit skin contact: moderate reaction at 500mg

2. Acute toxicity data: rat oral LD50: 5100mg/kg; mouse oral LD50: 3450mg/ kg； Rats inhaled saturated vapor for 8 hours without death.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 51.92

2. Molar volume (cm³/mol): 176.8

3. Isotonic specific volume (90.2K ): 431.4

4. Surface tension (3.0 dyne/cm): 35.4

5. Polarizability (0.5 10^-24cm ³): 20.58

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: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 148

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

The chemical properties are relatively stable and hydrolysis occurs under the action of caustic alkali. Non-corrosive to metals.

Storage method

Pay attention to fire sources and store in a cool place. It can be stored in iron, mild steel or aluminum containers.

Synthesis method

Obtained from the esterification of benzoic acid and butanol. Heat benzoic acid, butanol, sulfuric acid and carbon tetrachloride together to reflux for 8 hours. After removing a certain amount of water, remove excess butanol under reduced pressure, then wash until neutral, dry and distill under reduced pressure to obtain the finished product.

Refining method: Contains impurities such as free acid and alcohol. During refining, wash with sodium bicarbonate or sodium carbonate solution, dry with anhydrous potassium carbonate or sodium sulfate and then distill.

Purpose

Used as a solvent for cellulose esters, a plasticizer and a raw material for spices.