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
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
FAMILY: Arial; mso-font-kerning: 0pt”>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
