1-Ethynyl-1-cyclohexanol CAS#: 78-27-3; ChemWhat Code: 59248
Identification
| Product Name | 1-Ethynyl-1-cyclohexanol |
| IUPAC Name | 1-ethynylcyclohexan-1-ol |
| Molecular Structure |  |
| CAS Registry Number | 78-27-3 |
| EINECS Number | 201-100-9 |
| MDL Number | MFCD00003858 |
| Beilstein Registry Number | 471404 |
| Synonyms | 1-Ethynyl-1-cyclohexanol1-Ethynylcyclohexan-1-ol1-ethynylcyclohexanol |
| Molecular Formula | C8H12O |
| Molecular Weight | 124.18 |
| InChI | InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2 |
| InChI Key | QYLFHLNFIHBCPR-UHFFFAOYSA-N |
| Canonical SMILES | C#CC1(CCCCC1)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN115010628 | N-aryl carbamate compound, preparation method thereof and application thereof | 2022 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 30 – 33 |
| 27 |
| 31 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 180 | |
| 41 | 9.00072 |
| 75 | 15 |
| 80 – 82 | 18 |
| 76 – 78 | 15 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4805 | 589 | 20 |
| 1.4785 | 589 | 20 |
| 1.4905 | 589 | 17 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.973 | 4 | 20 |
| 0.9721 | 4 | 20 |
| 1.007 | 4 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | 400 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 75 |
| Chemical shifts | 13C | chloroform-d1 | 100 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C | Comment (IR Spectroscopy) |
| Bands | film | ||
| Bands | sodium chloride | neat (no solvent) | |
| Spectrum | CCl4 | 3600 – 3200 cm**(-1) | |
| Spectrum | solid | 26.9 | 3600 – 3200 cm**(-1) |
| Bands | gas | 3326 cm**(-1) |
| Description (Raman Spectroscopy) |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With ethanol; lithium; nickel dichloride; poly(4-vinylbiphenyl-co-divinylbenzene) In tetrahydrofuran at 20℃; for 12h; | 95% |
| With sodium tetrahydroborate; copper(ll) sulfate pentahydrate; cobalt(II) chloride hexahydrate In methanol at 20℃; for 0.333333h; | 94% |
| With sodium tetrahydroborate; hydrogen; nickel dichloride In isopropyl alcohol at 60℃; under 760.051 Torr; for 8h; | 92% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H302 (99.51%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (99.51%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (80.39%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (94.12%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 6.1; Packaging Group: III; UN Number: 2811 |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 124.183 |
| logP | 1.35 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.23 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1-Ethynyl-1-cyclohexanol CAS#: 78-27-3 used as an inhibitor or retarder in the field of silicone rubber and is an organic intermediate. |
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| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
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