Structural formula
| Business number | 05BP |
|---|---|
| Molecular formula | C21H28O3 |
| Molecular weight | 328.45 |
| label |
None yet |
Numbering system
CAS number:516-15-4
MDL number:None
EINECS number:208-222-1
RTECS number:TU5513000
BRN number:None
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):170-175
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,8kPa): Undetermined
7. Refractive Index: Undetermined
8. Flash Point (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
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 water) partition coefficient: Undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Undetermined
Toxicological data
1, tumorigenicity data: mouse transperitonealTDLo:6000 mg/kg/8W-I, tumorRTECS standard, lung, chest or respiratory – tumors;
2、To Mutation data: DNA‘s inhibitionTEST system: human lymphocytes: 50 umol/L; SPAN>
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:90.84
2、 Molar volume（m3/mol)：291.6
3、 Isotonic specific volume (90.2 K):738.7
4、 Surface tension（dyne/cm)：41.1
5、 Polarizability(10-24cm3）：36.01
Compute chemical data
1. Hydrophobic parameters Calculate the reference value (XlogP):2.4
2. Hydrogen Bonding Number of donors: 0
3. Hydrogen Bonding Number of receptors: 3
4. Rotatable Number of chemical bonds: 1
5. Interchange Number of isomers: 45
6. Topological molecules Polar surface area (TPSA):51.2
7. Number of heavy atoms:24
8. Surface Charge ：0
9. Complexity ：660
10. Isotope atomic number:0
11. Determine the number of atomic stereocenters:6
12. Uncertain number of atomic stereocenters:0
13. Determine the number of stereocenters of chemical bonds:0
14. Uncertain number of stereocenters of chemical bonds: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. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
None
Purpose
None
