Structural formula
| Business number | 01M9 |
|---|---|
| Molecular formula | C6H14O2 |
| Molecular weight | 118.17 |
| label |
1,3-Propanediol, 2-ethyl-2-methyl-, 2-ethyl-2-methylpropane-1,3-diol |
Numbering system
CAS number:77-84-9
MDL number:MFCD00004693
EINECS number:201-062-3
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Character: Unsure.
2. Density (g/mL,25/4℃): Unsure
3. Relative vapor density (g/mL,AIR=1): Unsure
4. Melting point (ºC): Unsure
5. Boiling point (ºC,Normal pressure): Unsure
6. Boiling point (ºC,5.2kPa): Unsure
7. Refractive index: Uncertain
8. Flashpoint (ºC): Unsure
9. Specific optical rotation (º): Unsure
10. Autoignition point or ignition temperature (ºC): Unsure
11. Vapor pressure (kPa,25ºC): Unsure
12. 17. Explosion upper limit (%,V/V): Unsure
18. Lower explosion limit (%,V/V): Unsure
19. Solubility: Uncertain.
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 32.88
2. Molar volume (m3/mol）：122.6
3. isotonic specific volume (90.2K):299.4
4. Surface Tension (dyne/cm):35.5
5. Polarizability（10-24cm3):13.03
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.4
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 40.5
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 57.5
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 yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
s=MsoNormal style=”MARGIN: 0cm 0cm 0pt 72.75pt; TEXT-INDENT: -54.75pt; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso- list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>2. Molar volume (m3/mol）：122.6
3. isotonic specific volume (90.2K):299.4
4. Surface Tension (dyne/cm):35.5
5. Polarizability（10-24cm3):13.03
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.4
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 40.5
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 57.5
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 yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
