1,3,9-Tetramethylxanthine

1,3,9-tetramethylxanthine structural formula

1,3,9-tetramethylxanthine structural formula

Structural formula

Business number 05CE
Molecular formula C8H10N4O2
Molecular weight 194.19
label

2,6-Dihydroxy-1,3,9-trimethylpurine,

Isocaffeine

Numbering system

CAS number:519-32-4

MDL number:MFCD00022834

EINECS number:208-267-7

RTECS number:None

BRN number:196140

PubChem ID:None

Physical property data

1. Character: Undetermined


2. Density (g/ cm3,25/4): Undetermined


3. Relative vapor density (g/cm3,AIR=1): Undetermined


4. Melting point (ºC):288-290


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


6. Boiling point (ºC,8kPa): Undetermined


7. Refractive index: Undetermined


8. Flash Point (ºF): Undetermined


9. Specific optical 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. Oil and water (octanol/Water ) Logarithmic value of partition coefficient: undetermined


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


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


19. Solubility:Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 50.38


2. Molar volume (m3/mol):133.3


3. isotonic specific volume (90.2K):364.5


4. Surface Tension (dyne/cm):55.7


5. Polarizability10-24cm3):19.97

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 58.4

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 293

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse . Keep away from fire and heat sources. Prevent direct sunlight. Pack tightly. Store separately from acids and edible chemicals, and avoid mixed storage. Suitable materials should be provided in the storage area to contain leaks.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

BDMAEE:Bis (2-Dimethylaminoethyl) Ether

CAS NO:3033-62-3

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