Structural formula
| Business number | 02Z2 |
|---|---|
| Molecular formula | C6H10O |
| Molecular weight | 98.14 |
| label |
3-hexyn-2-ol, 3-hexyl-2-ol, 3-Hexyn-2-ol, 1-Butynyl methyl carbinol, 1-Butynyl ethyl carbinol, Hex-3-yn-2-ol, 3-Hexyne-2-ol, 3-Hexylthiophene |
Numbering system
CAS number:109-50-2
MDL number:MFCD00041586
EINECS number:203-676-7
RTECS number:None
BRN number:1739390
PubChem number:24885034
Physical property data
1. Characteristics: Colorless to light yellow liquid.
2. Density (g/mL,20℃） ：0.909
3. Relative vapor density (g/mL,Air= 1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC,normal pressure):80
6. Boiling point (ºC, mmHg）：Undetermined
7. Refractive index (D20)：1.447
8. Flashpoint (ºC): Undetermined
9. Specific rotation (ºC): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 20ºC): Undetermined
12. Saturated vapor pressure (kPa, ℃)：Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
<S
2. Molar volume（m3/ mol）：108.7
3. isotonic ratio（90.2K）：263.1
4. Surface Tension（dyne/cm）：34.2
5. Dielectric constant:
6. Dipole moment（10 -24cm3)：
7. Polarizability: 11.63
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 93.2
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
Avoid contact with strong oxidants.
Storage method
Stored 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. 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
None yet
Purpose
None yet
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7. Polarizability: 11.63
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 93.2
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
Avoid contact with strong oxidants.
Storage method
Stored 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. 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
None yet
Purpose
None yet
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