4-Methyl-2-pentyl Acetate 4-Methyl-2-pentyl Acetate

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:108-84-9

MDL number:MFCD00053723

EINECS number:203-621-7

RTECS number:SA7525000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless oily liquid with banana aroma.

2. Relative density (g/mL, 20/4℃): 0.8600

3. Relative density (g/mL, 20/20℃): 0.8595

4. Relative vapor density (g/mL, air=1): 4.97

5. Melting point (ºC): -63.8

6. Boiling point (ºC, normal pressure ): 146.3

7. Refractive index (18ºC): 1.4118

8. Flash point (ºC, closed): 43

9. Specific heat capacity (KJ/ (kg·K)): 1.92

10. Body expansion coefficient (K^-1): 0.0011

11. Vapor pressure (mmHg, ºC) : Undetermined

12. Saturated vapor pressure (kPa, 20ºC): 0.51

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in most organic solvents such as ethanol.

Toxicological data

1. Skin/eye irritation

Standard Draize test: human, eye contact: 100ppm/15M.

Open irritation test: rabbit, skin contact: 500mg, severity of reaction: mild.

2. Acute toxicity: Human inhalation TCLo: 100ppm; Rat oral LD50: 6160mg/kg; Rat inhalation LCLo: 2000ppm/4H; Rabbit skin contact LD50: >20mL/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 40.80

2. Molar volume (cm³/mol): 164.8

3. Isotonic specific volume (90.2K): 369.9

4. Surface Tension (dyne/cm): 25.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.17

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

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: 10

8. Surface charge: 0

9. Complexity: 108

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Avoid contact with strong oxidants, strong reducing agents, strong acids, and strong alkali. The chemical properties are relatively stable, but it is easily hydrolyzed in the presence of caustic alkali.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants, reducing agents, acids, etc. 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

Refining methods contain impurities such as free acids and alcohols.

Purpose

Used as a solvent for nitrocellulose and paints, and also used in spices. Used as nitrocellulose, rubber, and resin solvents. It has good moisture resistance and will not swell when used in oily primers.