2′,4′-dimethylacetophenone

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:89-74-7

mdl number:mfcd00003571

einecs number:201-935-9

rtecs number:none

brn number:956772

pubchem number:24864244

physical property data

1. properties: colorless liquid. has a mimosa-like smell.

2. density (g/ml, 25/4℃): 1.0121

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc) not determined

5. boiling point (ºc, normal pressure): 228℃ (234~235℃).

6. boiling point (ºc, 5.2kpa): not determined

7. refractive index: 1.5340

8. flash point (ºc): not determined

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

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. oil-water (octanol/water) partition coefficient relationship value: undetermined

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined 19. solubility: can be compared with ethanol, ether, and carbon disulfide are miscible and insoluble in water.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 45.93

2. molar volume (cm³/mol): 153.5

3. isotonic specific volume (90.2k ): 367.7

4. surface tension (dyne/cm): 32.9

5. polarizability (10-24cm3): 18.20

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.3

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 1

5. number of tautomers: 21

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 151

10. isotopic atomsquantity: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine number of stereocenters of chemical bonds: 0

14. number of stereocenters of uncertain chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be sealed and stored in a cool place.

synthesis method

originated from the reaction of m-xylene and acetyl chloride.

purpose

used in organic synthesis. spices.