Structural formula
| Business number | 051S |
|---|---|
| Molecular formula | C15H22O9 |
| Molecular weight | 346.33 |
| label |
aucubin, Eucommia glycosides, (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran- 1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Insect antifeedant; hair dye |
Numbering system
CAS number:479-98-1
MDL number:MFCD00136026
EINECS number:207-540-8
RTECS number:None
BRN number:50340
PubChem number:24879481
Physical property data
1. Character: White needle crystal
2. Density (g/mL,25/4℃): Undetermined
3. Relative vapor density (g/mL,Air=1): Undetermined
4. Melting point (ºC): 181
5. Boiling point (ºC,normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): Not determined
7. Refractive index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific optical rotation (º): [a]21/D-163.1°(c=1.6,water)
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
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. Oil and water (octanol/Log value of the partition coefficient for water: undetermined
17. Explosion upper limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: soluble in water , ethanol and methanol, almost insoluble in chloroform, ether and petroleum ether.
Toxicological data
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:79.20
2、 Molar Volume(m3/mol）：214.6
3、 Isotonic specific volume (90.2K):658.6
4、 Surface tension（dyne/cm)：88.6
5、 Polarizability（10-24cm3）：31.39
Compute chemical data
1. Hydrophobic parameters Calculate reference value (XlogP）：-3
2. Hydrogen Bonding Number of donors: 6
3. Hydrogen Bonding Number of receptors: 9
4. Rotatable Number of chemical bonds: 4
5. Number of tautomers:
6. Topological molecules Polar surface area (TPSA）：149
7. Heavy atoms Quantity: 24
8. Surface charge ：0
9. Complexity ：507
10. Isotope atomic number:0
11. Determine the number of atomic stereocenters:9
12. Uncertain number of stereocenters: 0
13. Determine the number of stereocenters of chemical bonds:0
14. Uncertain number of 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
Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.
Synthesis method
Save in sealed format.
Purpose
Biochemical research.
Anti-tumor［ 5]; anti-hepatitis virus [6]; plant growth inhibition [7 >].
Prostaglandins Synthesis [8]; insect antifeedant [9]; hair dye [10].
