2-Acetonaphthone 2-Acetonaphthone

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:93-08-3

MDL number:MFCD00004108

EINECS number:202-216-2

RTECS number:AL2988000

BRN number:774965

PubChem number:24885527

Physical property data

1. Character: leaf-shaped crystal with strong orange blossom aroma

2. Density (g/mL, 25/4℃): 1.1171

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

4. Melting point (ºC): 56

5. Boiling point (ºC, normal pressure): 302

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 168

9. Specific optical 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined Determined

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

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

19. Solubility: Soluble in ether, benzene and carbon tetrachloride, slightly soluble in ethanol, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 54.12

2. Molar volume (cm³/mol): 155.0

3. Isotonic specific volume (90.2K ): 396.2

4. Surface tension (dyne/cm): 42.6

5. Polarizability (10^-24cm³): 21.45

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

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: 2

6. Extension��Molecular polar surface area (TPSA): 17.1

7, Number of heavy atoms: 13

8, Surface charge: 0

9, Complexity: 197

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is harmful when taken orally. When using, avoid inhaling the dust of this product and avoid contact with eyes and skin.

2. Exist in smoke.

3. There are two positional isomers, and the content information here corresponds to β-acetylnaphthalene.

Storage method

1. This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

1. Using anhydrous aluminum trichloride as a catalyst, in nitrobenzene, naphthalene and chlorine Produced by acetyl action. After the picric acid ester can be made, the α- acetyl naphthalene is difficult to dissolve in ethanol but this product is easily soluble, to separate and refine it.

Purpose

1. This product can be used for all orange blossom spice blends, especially for preserving the fragrance of orange blossom oil and toilet water. agent.

2. Organic synthesis.