6-Methylcoumarin 6-Methylcoumarin

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:92-48-8

MDL number:MFCD00006875

EINECS number:202-158-8

RTECS number:GN7792000

BRN number:4222

PubChem number:24901267

Physical property data

1. Properties: crystalline powder.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 75~77

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

6. Boiling point (ºC, 96657pa): 303 (96.6kpa), 174ºC (1866pa)

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Ratio Optical rotation (º): Undetermined

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

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

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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

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

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

19. Solubility: Easy Soluble in ethanol, ether and benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.59

2. Molar volume (cm³/mol): 133.3

3. Isotonic specific volume (90.2K ): 343.9

4. Surface tension (dyne/cm): 44.2

5. Polarizability (10^-24cm³): 17.67

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 220

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. Uncertain chemical bond configurationNumber of hearts: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in smoke.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

It is derived from the interaction between p-cresol and fumaric acid. Preheat 72% sulfuric acid to 80°C, add a mixture of fumaric acid and p-cresol, insulate and react at 160-170°C for 3-4 hours, cool, pour into crushed ice to precipitate, and filter. The filtrate is extracted with benzene. After adding benzene, the obtained crude product is distilled under reduced pressure to obtain 6-methylcoumarin. Or it can be obtained by the condensation of para-salicylaldehyde and acetic anhydride in the presence of sodium acetate.

Purpose

Used as organic synthesis intermediates and spices. This product is an edible spice that is allowed to be used according to my country’s GB 2760-86. It is mainly used to prepare coconut, vanilla, caramel and other flavors.