Theobromine Theobromine

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:83-67-0

MDL number:MFCD00022830

EINECS number:201-494-2

RTECS number:XH2275000

BRN number:16464

PubChem number:24277679

Physical property data

1. Properties: White monoclinic needle-like crystalline powder.

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

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

4. Melting point (ºC): 357℃

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

12. Saturation 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: 1g product dissolves in about 2000ml cold water, 150ml Boiling water, 2220ml ethanol, soluble in alkali hydroxide solution, concentrated acid and 20% trisodium phosphate aqueous solution, almost insoluble in benzene, ether, chloroform and carbon tetrachloride.

Toxicological data

​

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 45.05

2. Molar volume (cm³/mol): 112.0

3. Isotonic specific volume (90.2K ): 319.0

4. Surface tension (dyne/cm): 65.7

5. Polarizability (10^-24cm³): 17.86

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 67.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 267

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

Caffeine can be generated after methylation at position 1, which has weak stimulation of the central nervous system, cardiotonic and diuretic effects.

Storage method

Sealed packaging in non-toxic plastic bags or glass bottles. Store in a cool and dry place.

Synthesis method

1. Stir and heat formamide to 170°C, add 4-amino-5-carboxamidoureazine, raise the temperature to 180-185°C, react for half an hour and then cool to 60°C, centrifuge and spin dry, add water to wash, Get xanthine. Dissolve it in sodium hydroxide solution, raise the temperature to 95°C, add activated carbon, stir for half an hour, let it stand for half an hour, and filter. Add the filtrate dropwise to dimethyl sulfate, control the pH to 8.2-8.5, react at 35-38°C, complete the addition, stir for 15 minutes, cool to 28°C, adjust the pH to 9, let stand for 4 hours, spin dry, and wash with water to obtain Theobromine.

2.Extracted from camellia leaves or stems, cocoa fruits or husks, and cola seeds with water or ethanolIsolated and refined.

Purpose

1. Can be used as a bittering agent, used in beverages or as a food additive.