3,4-dihydrocoumarin
Structural formula
| Business number | 03BE |
|---|---|
| Molecular formula | C9H8O2 |
| Molecular weight | 148.16 |
| label |
3,4-Dihydro-2H-benzopyran-2-one, Dihydrocumarin, Melilotine, food additives, Flavor enhancer |
Numbering system
CAS number:119-84-6
MDL number:MFCD00006881
EINECS number:204-354-9
RTECS number:MW5775000
BRN number:4584
PubChem number:24893333
Physical property data
1. Properties: Yellow needle-like crystals. It has a sweet grassy aroma, with notes of hay, caramel, and cinnamon.
2. Density (g/mL, 25℃): 1.169
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 25
5. Boiling point (ºC, normal pressure): 272
6. Boiling point (ºC, KPa): Undetermined
7. Refractive index (n20D): 1.555-1.559
8. Flash point (ºC) :> 110
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11 . Vapor pressure (mmHg, ºC): Undetermined
12. Saturated 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) Log value of distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Soluble in ethanol, slightly soluble in water.
Toxicological data
1. Irritation: guinea pig oral: 1%/48H moderate irritation
Rabbit transdermal: 500mg/24H moderate irritation
2. Acute toxicity: guinea pig oral Oral LD50: 1760mg/kg
less less than 1000?
Ecological data
Slightly hazardous to water.
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 40.16
2. Molar volume (cm3/mol): 123.8
3. Isotonic specific volume (90.2K): 318.0
4, Surface tension (dyne/cm): 43.5
5, Polarizability (10-24cm3): 15.92
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.6
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: 2
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 165
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. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Avoid contact with strong oxidants.
2. Exist in smoke.
3. Irritating to the skin.
Storage method
Tightly sealed and protected from light, stored in a cool and dry place. The space inside the barrel should be as small as possible under safety conditions and filled with nitrogen for protection.
Stored in a cool, ventilated warehouse. Keep away from fire and water. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment.
Synthesis method
1. It is usually produced by catalyzing coumarin in the presence of nickel catalyst.
Purpose
1. It is prohibited to be used in daily chemical flavors, but can be used in food flavor formulas.