1-Hexyn-3-ol 1-Hexyn-3-ol

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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