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| CAS No.: | 78-27-3 |
|---|---|
| Name: | 1-Ethynyl-1-cyclohexanol |
| Article Data: | 112 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H12O |
| Molecular Weight: | 124.183 |
| Synonyms: | (1-Hydroxycyclohexyl)acetylene;(1-Hydroxycyclohexyl)ethyne;1-Ethynyl-1-cyclohexanol;1-Ethynyl-1-hydroxycyclohexane;1-Ethynylcyclohexanol;1-Hydroxy-1-ethynylcyclohexane;Ethynylcyclohexanol;NSC 8194; |
| EINECS: | 201-100-9 |
| Density: | 0.99 g/cm3 |
| Melting Point: | 30-32 °C |
| Boiling Point: | 174 °C at 760 mmHg |
| Flash Point: | 62.8 °C |
| Solubility: | water: 10 g/L (20 °C) |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 21/22-36-36/37/38-20/21/22 |
| Safety: | 36/37-36/37/39-26-36 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.31480 |
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| Conditions | Yield |
|---|---|
| Stage #1: acetylene With potassium tert-butylate In tetrahydrofuran at 0℃; for 1h; Stage #2: cyclohexanone In tetrahydrofuran at 0 - 20℃; | 99.3% |
| With potassium hydroxide In dimethyl sulfoxide at 15 - 17℃; for 2h; | 98% |
| Stage #1: acetylene With ammonia; sodium at -78℃; Stage #2: cyclohexanone In diethyl ether at -78℃; for 12h; | 97% |
| Conditions | Yield |
|---|---|
| With methanol; oxo[hexa(trifluoroacetato)]tetrazinc for 48h; Reflux; Inert atmosphere; | 96% |
| [t-Bu2SnOH(Cl)]2 In methanol for 24h; Heating; | 86 % Chromat. |
- 17962-22-0
1-((trimethylsilyl)ethynyl)cyclohexanol
- 78-27-3
1-Ethynyl-1-cyclohexanol
| Conditions | Yield |
|---|---|
| With potassium carbonate In methanol at 20℃; for 12h; Inert atmosphere; | 95% |
| With tetrabutyl ammonium fluoride In tetrahydrofuran | |
| With methanol; potassium carbonate at 20℃; for 12h; Inert atmosphere; | |
| With potassium carbonate In tetrahydrofuran; methanol | |
| With potassium carbonate In methanol under 760.051 Torr; for 1h; |
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride; water In dimethyl sulfoxide at 20℃; for 2h; Temperature; Solvent; Reagent/catalyst; Inert atmosphere; | 94% |
| With caesium carbonate In water; dimethyl sulfoxide at 60℃; for 8h; Inert atmosphere; Green chemistry; | 61% |
| With caesium carbonate In water; dimethyl sulfoxide at 60℃; for 8h; Sonogashira Cross-Coupling; | |
| With water; caesium carbonate In dimethyl sulfoxide at 60℃; for 8h; Inert atmosphere; |
- 1020186-15-5
1-(((1-ethynylcyclohexyl)oxy)methyl)-4-methoxybenzene
- 78-27-3
1-Ethynyl-1-cyclohexanol
| Conditions | Yield |
|---|---|
| With ammonium peroxydisulfate; 9-(2-mesityl)-10-methylacridinium perchlorate In dichloromethane; water at 20 - 30℃; for 3h; Irradiation; Green chemistry; | 88% |
| With sodium hydrogen sulfate; eosin; dihydrogen peroxide In water; acetonitrile for 25h; Irradiation; | 56% |
- 42969-66-4
2-(1-ethynyl-cyclohexyloxy)-tetrahydro-pyran
- 78-27-3
1-Ethynyl-1-cyclohexanol
| Conditions | Yield |
|---|---|
| With bismuth(lll) trifluoromethanesulfonate In methanol; N,N-dimethyl-formamide at 110℃; for 19h; | 84% |
| With iron(III) p-toluenesulfonate hexahydrate In methanol at 20℃; for 2h; | 77% |
- 53201-16-4
triethyl((1-ethynylcyclohexyl)oxy)silane
- 78-27-3
1-Ethynyl-1-cyclohexanol
| Conditions | Yield |
|---|---|
| With potassium fluoride; Tetraethylene glycol at 20℃; for 24h; | 82% |
- 75-24-1
trimethylaluminum
- 1066-26-8
sodium acetylide
- 108-94-1
cyclohexanone
- 78-27-3
1-Ethynyl-1-cyclohexanol
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; toluene; xylene for 3h; Ambient temperature; | 81% |
- 36144-39-5
O-(p-nitrobenzoyl)-1-ethynylcyclohexanol
- 78-27-3
1-Ethynyl-1-cyclohexanol
| Conditions | Yield |
|---|---|
| With sodium azide In methanol at 40℃; for 6h; | 79% |
| Conditions | Yield |
|---|---|
| Stage #1: acetylenemagnesium bromide In tetrahydrofuran; tetradecyl(trihexyl)phosphonium decanoate at -78 - 20℃; Stage #2: cyclohexanone In tetradecyl(trihexyl)phosphonium decanoate; toluene for 16h; Stage #3: With water In tetradecyl(trihexyl)phosphonium decanoate; toluene | 78% |
| In tetrahydrofuran at -10 - 20℃; for 2.16667h; | 70% |
| In tetrahydrofuran Heating; | 61% |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The 1-Ethynyl-1-cyclohexanol with CAS registry number of 78-27-3 is also known as 1-Ethynyl-1-cyclohexanol. The IUPAC name and product name are tha same. It belongs to product categories of Biphenyl & Diphenyl ether; Acetylenes; Acetylenic Alcohols & Their Derivatives; Alkynes; Organic Building Blocks; Terminal. Its EINECS registry number is 201-100-9. In addition, the formula is C8H12O and the molecular weight is 124.18. This chemical is a colorless liquid that soluble in water. It may cause inflammation to the skin or other mucous membranes and may cause damage to health. This chemical should be sealed in cool place without light.
Physical properties about 1-Ethynyl-1-cyclohexanol are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.14; (6)ACD/BCF (pH 7.4): 12.14; (7)ACD/KOC (pH 5.5): 207.77; (8)ACD/KOC (pH 7.4): 207.77; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 36.38 cm3; (14)Molar Volume: 125 cm3; (15)Surface Tension: 39.5 dyne/cm; (16)Density: 0.99 g/cm3; (17)Flash Point: 62.8 °C; (18)Enthalpy of Vaporization: 47.77 kJ/mol; (19)Boiling Point: 174 °C at 760 mmHg; (20)Vapour Pressure: 0.384 mmHg at 25 °C.
Preparation of 1-Ethynyl-1-cyclohexanol. Firstly, passing dry acetylene into liquid ammonia, then adding sodium and dropping cyclohexanone to solution. The reaction is continued for 20 hours until ammonia is evaporated completely. Secondly, adding ice water for residue decomposition and 50% sulfuric acid for acidification. After extraction of the water layer with ether, mixing organic layer and ether extract. At last, collecting distillate at pressure of 18.67kPa to obtain the product when ether has been steamed. The yield is about 65-74%.
Uses of 1-Ethynyl-1-cyclohexanol: it is used to produce 2-(1-ethynyl-cyclohexyloxy)-tetrahydro-pyran by reaction with 3,4-dihydro-2H-pyran. The reaction occurs with catalyst triphenylphosphine hydrobromide and solvent CH2Cl2 with other condition of ambient temperature for 23 hours. The yield is about 93%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Furthermore, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C#CC1(CCCCC1)O
2. InChI: InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
3. InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955. | |
| rabbit | LD50 | skin | 1mL/kg (1mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. | |
| rat | LD50 | oral | 600uL/kg (0.6mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. |
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