Hexetidine
Structural formula
| Business number | 03UK |
|---|---|
| Molecular formula | C21H45N3 |
| Molecular weight | 339.60 |
| label |
1,3-bis(2-ethylhexyl)-5-methyl-aminohexahydropyrimidine, Hexidine, 5-amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine, 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine |
Numbering system
CAS number:141-94-6
MDL number:MFCD00010428
EINECS number:205-513-5
RTECS number:None
BRN number:161071
PubChem ID:None
Physical property data
1. Physical property data 1. Character: colorless liquid 2. Density (g/mL,25/4℃):0.889
3. Autoignition point or ignition temperature (ºC):70
4. Boiling point (ºC,Normal pressure):160ºC
5. Refractive index: 1.4649
6. Flashpoint (ºC): 70 ºC
Toxicological data
None yet
Ecological data
3. Ecological data:
1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies.
Molecular structure data
5. Molecular property data:
1. Molar refractive index:107.91
2. Molar volume (m3/ mol):388.5
3. Isotonic specific volume (90.2K): 916.3
4. Surface tension (dyne/cm): 30.9
5. Polarizability1, other harmful effects: This substance may be harmful to the environment, special attention should be paid to water bodies.
Molecular structure data
5. Molecular property data:
1. Molar refractive index:107.91
2. Molar volume (m3/ mol):388.5
3. Isotonic specific volume (90.2K): 916.3
4. Surface tension (dyne/cm): 30.9
5. Polarizability（10-24cm3):42.77
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 5.7
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 12
5. Number of tautomers: none
6. Topological molecule polar surface area 32.5
7. Number of heavy atoms: 24
8. Surface charge: 0
9. Complexity: 292
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. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure. SPAN>
Storage method
Stored sealed in a dry and cool place.
Synthesis method
None yet
Purpose
None yet
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Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 5.7
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 12
5. Number of tautomers: none
6. Topological molecule polar surface area 32.5
7. Number of heavy atoms: 24
8. Surface charge: 0
9. Complexity: 292
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. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure. SPAN>
Storage method
Stored sealed in a dry and cool place.
Synthesis method
None yet
Purpose
None yet