6-methylcoumarin
Structural formula
| Business number | 024Q |
|---|---|
| Molecular formula | C10H8O2 |
| Molecular weight | 160.17 |
| label |
6-Methylbenzopyrone, 6-Methyl-2H-1-benzopyran-2-one |
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.
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