2,4-Pentanediol
Structural formula
| Business number | 06SC |
|---|---|
| Molecular formula | C5H12O2 |
| Molecular weight | 104.15 |
| label |
2,4-Dihydroxypentane, 2,4-Dihydroxypentane, CH3CH(OH)CH2CH(OH)CH3 |
Numbering system
CAS number:625-69-4
MDL number:MFCD00004549
EINECS number:210-907-5
RTECS number:SA0490000
BRN number:969186
PubChem number:24849587
Physical property data
1. Characteristics: colorless liquid.
2. Density (g/mL,25/4℃): 0.955
3. Relative vapor density (g/mL,Air=1): Undetermined
4. Melting point (ºC):
5. Boiling point (ºC,Normal pressure): 200-201
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index: 1.435
8. Flash Point (ºC): 101
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: Miscible with water.
Toxicological data
1, acute toxicity: mice (oral) LD50: 5,792mg/kg
Rat (orally) LD50: 6,860 mg/kg
Rabbit (skin)LD50: 14,100μL/kg
Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.
Ecological data
For products that are slightly harmful to water, do not let large amounts of products come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.
Molecular structure data
1. Molar refractive index:28.20
2. Molar volume (cm3/mol):106.8
3. isotonic ratio (90.2K）：259.3
4. Surface Tension (dyne/cm）：34.7
5. Polarization Rate（10-24cm3):11.71
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.1
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 40.5
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 39.3
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 2
13. Determine the number of chemical bond stereocenters: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. CovalentNumber of key units: 1
Properties and stability
Keep away from oxides and water sources.
Storage method
Store in a sealed container and keep in a cool, dry place . Avoid moisture and moisture. Keep away from oxidizing agents
Synthesis method
From acetylacetone with Raney nickel(Raney-Ni)Produced by catalytic hydrogenation.
Purpose
Used as raw materials for organic synthesis and optically active reagents.
