Methylpentynol 3-Methyl-1-pentyn-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:77-75-8

MDL number:MFCD00004479

EINECS number:201-055-5

RTECS number:SC4900000

BRN number:969340

PubChem number:24885845

Physical property data

1. Properties: colorless low-viscosity liquid

2. Density (g/mL, 20/4℃): 0.8688

3. Melting point (ºC): 30.5

4. Boiling point (ºC, normal pressure): 120.5

5. Refractive index (n20ºC): 1.4310

6. Flash point (ºC): 26

7. Solubility: Miscible with organic solvents such as acetone, benzene, carbon tetrachloride and cyclohexanone. The solubility in water at 25°C is 12.8%, and it is soluble in ether.

Toxicological data

1. Acute toxicity

Rat abdominal cavity LD50: 537mg/kg; mouse abdominal cavity LD50: 525mg/kg;

Mouse abdominal cavity LD50: 525mg/kg; mouse Subcutaneous LD50:284mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 29.17

2. Molar volume (cm³/mol): 108.8

3. Isotonic specific volume (90.2K ): 261.6

4. Surface tension (dyne/cm): 33.3

5. Polarizability (10^-24cm³): 11.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

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: 98

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertainty principle��Number of stereocenters: 1

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

It is easy to cause combustion when exposed to open flames, high heat or oxidants. Harmful if taken orally. Avoid inhalation of vapors.

Storage method

Ventilated, dry, fireproof, explosion-proof, sealed storage. It should be protected from violent impacts, sun and rain.

Synthesis method

Obtained from the reaction of acetylene and methyl ethyl ketone.

Purpose

Mainly used in the production of pharmaceutical and pesticide intermediates, as a hypnotic agent for the transportation of live fish, as a special solvent, as a polishing agent for nickel or copper plating, a viscosity reducer, a viscosity stabilizer, a stabilizer for chlorinated hydrocarbons, and for high-temperature acidification of deep oil wells. Corrosion inhibitor in liquid for organic synthesis.