3,5-Dimethyl-1-hexyn-3-ol 3,5-Dimethyl-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:107-54-0

MDL number:MFCD00008941

EINECS number:203-500-9

RTECS number:None

BRN number:None

PubChem number:24856811

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20/20℃): 0.8545

3. Relative vapor density (g/mL, air=1): 4.34

4. Melting point (ºC): -68

5. Boiling point (ºC, normal pressure): 150-151

6. Refractive index (20ºC): 1.434

7. Flash point (ºC): 44

8. Vapor pressure (mmHg, 20ºC): 4.5

9. Solubility: Slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 38.39

2. Molar volume (cm³/mol): 142.2

3. Isotonic specific volume (90.2K ): 338.6

4. Surface tension (dyne/cm): 32.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.22

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 129

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

None

Storage method

None

Synthesis method

This product has something in common with the production methods of other acetylenic alcohols. It can be obtained by reacting acetylene with ketones or aldehydes.

Purpose

Can be used as a volatile surfaceIntermediates of demulsifiers, viscosity reducers, retardants, herbicides, demulsifiers, glass cleaners, paraffin additives, defoaming agents, and wetting agents. It can also be used as a stabilizer for solvents and chlorination of organic compounds.