1-Hexyn-3-ol 1-Hexyn-3-ol
Structural formula
| Business number | 02RG |
|---|---|
| Molecular formula | C6H10O |
| Molecular weight | 98.14 |
| label |
None yet |
Numbering system
CAS number:105-31-7
MDL number:MFCD00014408
EINECS number:203-286-7
RTECS number:MR0181000
BRN number:1739419
PubChem number:24878247
Physical property data
1. Properties: light yellow liquid.
2. Density (g/mL, 25℃): 0.872
3. Relative density (20℃, 4℃): 0.8704
4. Melting point (ºC): -80
5. Boiling point (ºC, normal pressure): 142
6. Boiling point (ºC, 2.0kpa): 142
7 . N room temperature refractive index (n 25 ): 1.4340
8. Flash point (ºc): 47
9. Determined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20ºC): Not determined
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. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit ( %, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Rat oral LD50: 126mg/kg; Mouse oral LD50: 210mg/kg; Mouse intravenous injection LD50: 56mg/kg; Rabbit skin contact LD50: 15800μg/kg;
Ecological data
This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.
Molecular structure data
1. Molar refractive index: 29.16
2. Molar volume (cm3/mol): 109.2
3. Isotonic specific volume (90.2K ): 263.9
4. Surface tension (dyne/cm): 34.1
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 11.56
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 0.9
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
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: 77.4
10. Isotope��Number of atoms: 0
11. Determined number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
13. Determined number of stereocenters of chemical bonds: 0
14. Number of uncertain stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
Avoid contact with oxidants, acids, and heavy metal powders.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. They should be stored separately from oxidants and acidic substances, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
None
Purpose
None
