Structural formula
| Business number | 06SJ |
|---|---|
| Molecular formula | C6H8O |
| Molecular weight | 96.13 |
| label |
Ether and acetal solvents, heterocyclic compounds, synthetic raw materials |
Numbering system
CAS number:625-86-5
MDL number:MFCD00003250
EINECS number:210-914-3
RTECS number:LU0875000
BRN number:106449
PubChem number:24850381
Physical property data
1. Properties: colorless to light yellow liquid.
2. Relative density (g/mL, 20/4℃): 0.8883
3. Relative vapor density (g/mL, air=1): 3.31
4. Melting point (ºC): -62.8
5. Boiling point (ºC, normal pressure): 93.5
6. Refractive index at room temperature (n20
sup>): 1.4363
7. Refractive index (20ºC): 1.443
8. Flash point (ºC): -1
9. Specific 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Soluble in ethanol , ether, acetone, chloroform and benzene, insoluble in water.
Toxicological data
1. Acute toxicity: Rat (inhalation) LC: 500ppm/4H
Since the LD50 of table salt is 3000 mg/kg, the acute toxicity degree of BPA is the same as that of table salt.
2. Toxic and irritating to eyes, mucous membranes and skin.
Ecological data
Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.
Molecular structure data
1. Molar refractive index: 28.20
2. Molar volume (cm3/mol): 104.7
3. Isotonic specific volume (90.2K ): 236.5
4. Surface tension (dyne/cm): 25.9
5. Polarizability (10-24cm3)：11.18
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: 1
4. Number of rotatable chemical bonds:0
5. Number of tautomers: None
6. Topological molecule polar surface area 13.1
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 53.2
10. Number of isotope atoms: 0
11. Determine atomic configuration Number of centers: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined number of chemical bond stereocenters: 0
14. Uncertain Number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
1. Keep away from oxidizing agents. Highly flammable and can easily cause combustion when exposed to high heat or open flames.
2. Exist in flue-cured tobacco leaves and smoke.
Storage method
Store in an airtight container in a cool, dry place. Store away from oxidizing agents.
Synthesis method
1. Tobacco: FC, 40.
Purpose
Used as solvent and pharmaceutical intermediate.
