2,4-Pentanediol

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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.

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