1-Ethynyl-1-cyclohexanol 1-Ethynyl-1-cyclohexanol

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:78-27-3

MDL number:MFCD00003858

EINECS number:201-100-9

RTECS number:GV9100000

BRN number:471404

PubChem number:24894607

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 25/4℃): 0.9763

3. Relative density (20℃, 4℃): 0.9873

4 . Melting point (ºC): 32℃

5. Boiling point (ºC, normal pressure): 174℃

6. Boiling point (ºC, 5.2kPa): 66℃ (1.07kPa)

7. Refractive index: 1.4820 (20℃)

8. Flash point (ºC): 73 °C

9. Refractive index at room temperature (n²⁰): 1.4822^d

10. Normal temperature refractive index (n²⁵): 1.4790^d

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Combustion Heat (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit ( %, V/V): Uncertain

19. Solubility: Uncertain

Toxicological data

1. Acute toxicity

Rat caliber LD50: 600uL/kg;

Mouse abdominal cavity LD50: 500 mg/kg;

Rabbit skin LD50 : 1ml/kg

2. Neurotoxicity

Rabbit skin test: 10mg/24H;

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 36.38

2. Molar volume (cm³/mol): 125.0

3.   Isotonic specific volume (90.2K): 313.5

4. Surface tension (dyne/cm): 39.5

5. Polarizability (10^-24cm³): 14.42

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

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: 134

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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 yet

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

Pour dry acetylene into liquid ammonia, add sodium at the same time, and add cyclohexanone dropwise. After the addition is completed, the reaction mixture is left for 20 hours to allow the ammonia to evaporate. Add ice water to decompose the solid residue in the mixture, and then acidify it with 50% sulfuric acid. Take the organic layer, extract the aqueous layer with ether, mix the organic layer with the ether extract, evaporate the ether and then distill under reduced pressure, collect the (18.67kPa) fraction to obtain 1-ethynyl-1-cyclohexanol, the yield is 65- 74%.

Purpose

Used in organic synthesis.