Structural formula
Business number | 01MU |
---|---|
Molecular formula | C8H12O |
Molecular weight | 124.18 |
label |
Ethynylcyclohexanol, 1-ethynyl-1-cyclohexanol, 1-Ethynylcyclohexanol, 1-ethynyl-1-cyclohexanol, Acetylene cyclohexanol, 1-ethvnvl-1-cvclohexanol, 1-Ethynyl-1-hydroxycyclohexane, 1-Hydroxy-1-ethynylcyclohexane, HC≡CC6H10OH |
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): 1.4822d
10. Normal temperature refractive index (n25): 1.4790d
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.