2,2-diethyl-1,3-propanediol

Structural formula

Business number	0385
Molecular formula	C7H16O2
Molecular weight	132.20
label	HOCH2C(C2H5)2CH2OH, Oxygen compounds

• 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:115-76-4

MDL number:MFCD00004695

EINECS number:204-103-3

RTECS number:TY5250000

BRN number:None

PubChem number:24893312

Physical property data

1. Character: Undetermined

2. Density (g/mL,20℃): Undetermined

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

4. Melting point (ºC): 59-61

5. Boiling point (ºC,normal pressure): Undetermined

6. Boiling point (ºC,10mmHg): 160

7. Refractive index: Undetermined

8. Flashpoint (ºC): 102

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg,25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): 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 the partition coefficient for water: undetermined

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

Rabbit transdermal LD5O：4240ul/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1、 Moore Refractive index: 37.51

2、 Moore Volume (m³/mol):139.1

3、 Isotonic specific volume (90.2K) ：339.2

4、 Surface Tension (dyne/cm):35.3

5、 Polarizability (10^-24cm³):14.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 61.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

None

Storage method

None

Synthesis method

None

Purpose

None

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4、 Surface Tension (dyne/cm):35.3

5、 Polarizability (10^-24cm³):14.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 61.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

None

Storage method

None

Synthesis method

None

Purpose

None