2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane 2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane

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:100-79-8

MDL number:MFCD00063238

EINECS number:202-888-7

RTECS number:JI0400000

BRN number:104465

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.064

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 189-191

6. Boiling point (ºC, kPa): 80~81( 1466pa)

7. Refractive index _(n²⁰_D): 1.4383

8. Flash point (ºC): 80

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

13. Heat of combustion (KJ/mol ): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V ): Undetermined

19. Solubility: Miscible with water, alcohol, ester, ether and aromatic hydrocarbons.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit eye contact, 100mg; 2. Acute toxicity: rat oral LD50: 7mg/kg; rat peritoneal cavity LD50: 3mg/kg; rat intravenous injection of LDLo : 3740μg/kg; Rabbit intravenous injection of LDLo: 8530μg/kg; 3. Mutagenicity: Micronucleus test: Mouse peritoneal cavity, 1500mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 32.59

2. Molar volume (cm³/mol): 127.7

3. Isotonic specific volume (90.2K ): 313.4

4. Surface tension (dyne/cm): 36.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 12.92

Compute chemical data

1.Hydrophobic parameters�� Calculation reference value (XlogP): -0.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 38.7

7. Heavy Number of atoms: 9

8. Surface charge: 0

9. Complexity: 101

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The storage temperature should not exceed 30℃. should be kept away from oxidizer, do not store together. It should not be stored in large quantities or for long periods of time. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Prepared by the condensation of glycerol and acetone under the action of hydrogen cyanide.

Purpose

Intermediate of scallo alcohol. Universal solvent, plasticizer, pharmaceutical excipients (co-solvent, suspending agent).