4-(4-Methoxyphenyl)-2-butanone 4-(4-Methoxyphenyl)-2-butanone

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:104-20-1

MDL number:MFCD00008791

EINECS number:203-184-2

RTECS number:EL9085500

BRN number:1869592

PubChem number:24883845

Physical property data

1. Properties: colorless to light yellow oily liquid with flower and fruit aroma.

2. Density (g/mL, 20℃): 1.0457

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 9.7~9.8

5. Boiling point (ºC, 1.87kpa): 154~156

6. Boiling point (ºC, 2.0kPa): 277

7. Refractive index _(n²⁰_D): 1.520

8. Flash point ( ºC): >110

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20.2ºC): Undetermined

12. Saturation vapor pressure (kPa, ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Rat oral LD50: >5mg/kg; Rabbit skin contact LD50: >5mg/kg;

Ecological data

Usually not harmful to water.

Molecular structure data

1. Molar refractive index: 51.77

2. Molar volume (cm³/mol): 176.3

3. Isotonic specific volume (90.2K ): 425.1

4. Surface tension (dyne/cm): 33.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 20.52

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: 3

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 158

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat and water sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Using phenol as the starting material, anisole is first synthesized, which is produced from anisole and methyl vinyl ketone under the catalysis of anhydrous aluminum trichloride.

Purpose

This product is mainly used as a spice and can be configured with various fruit-based flavors for soft drinks, cold drinks, candies, baked goods, and pudding foods. It is also used as an intermediate for the pharmaceutical dobutamine.