1-Hydroxycyclohexyl phenyl ketone CAS#: 947-19-3; ChemWhat Code: 62699
Identification
| Product Name | 1-Hydroxycyclohexyl phenyl ketone |
| IUPAC Name | (1-hydroxycyclohexyl)-phenylmethanone |
| Molecular Structure |  |
| CAS Registry Number | 947-19-3 |
| EINECS Number | 213-426-9 |
| MDL Number | MFCD00059561 |
| Beilstein Registry Number | No data available |
| Synonyms | 1-hydroxycyclohexyl phenyl ketone(1-hydroxycyclohexyl)(phenyl)methanone |
| Molecular Formula | C13H16O2 |
| Molecular Weight | 204.269 |
| InChI | InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2 |
| InChI Key | QNODIIQQMGDSEF-UHFFFAOYSA-N |
| Canonical SMILES | O=C(c1ccccc1)C1(O)CCCCC1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| TW2024/36524 | Curable resin composition, color filter and display device wherein the curable resin composition includes a colorant, a resin, a polymerizable compound and a polymerization initiator | 2024 |
| CN115557836 | Preparation method of carboxylic acid | 2023 |
| CN111056934 | PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES | 2020 |
Physical Data
| Appearance | White powder or crystal |
| Solubility | Soluble in acetonitrile (slightly) and chloroform (slightly). |
| Flash Point | 150°C |
| Refractive index | 1.5170 (estimate) |
| Melting Point, °C | Solvent (Melting Point) |
| 133 – 134 | |
| 46 – 50 | Petroleum ether |
| 45 – 46 | Petroleum ether |
| 44 – 45.5 | Petroleum ether |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 117 – 119 | |
| 143 | 0.525053 |
| 175 | 15 |
| 117 – 118 | 0.3 |
| 140 | 0.01 |
| 140 | 0.1 |
| 141 | 1 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.553 | 589 | 21 |
| Description (Association (MCS)) | Temperature (Association (MCS)), °C | Comment (Association (MCS)) | Partner (Association (MCS)) |
| Association with compound | 23 | diagram. Object(s) of Study: frequency dependence. Object(s) of Study: time dependence Acrylic acid 2-(2-{2-[2-(4-nonyl-phenoxy)-ethoxy]-ethoxy}-ethoxy)-ethyl ester, ethoxylated polypropylene glycol diacrylate, Mn = 4360 g/ | Acrylic acid 2-(2-{2-[2-(4-nonyl-phenoxy)-ethoxy]-ethoxy}-ethoxy)-ethyl ester, ethoxylated polypropylene glycol diacrylate, Mn = 4360 g/mol, Mw = 4870 g/mol, Mz = 5393 g/mol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 600 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 151 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat (no solvent, solid phase) | |
| Bands | CHCl3 | 3420 – 1661 cm**(-1) |
| Spectrum | CS2 | 5000 – 625 cm**(-1) |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum |
| electrospray ionisation (ESI), tandem mass spectrometry, spectrum |
| gas chromatography mass spectrometry (GCMS), spectrum |
| spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | water, methanol | ||
| Spectrum | acetonitrile | ||
| Absorption cross-section, Spectrum | dichloromethane | ||
| Band assignment, Oscillator strength, Spectrum | chloroform | 248 | 12995 |
| methanol | 366 | 16 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With tetrabutylammonium bromide; sodium hydroxide In lithium hydroxide monohydrate at 90℃; for 4.5h; Reagent/catalyst; | 99% |
| With tetra(n-butyl)ammonium hydroxide In lithium hydroxide monohydrate; 1,2-dichloro-ethane at 35℃; for 1.5h; Solvent; Temperature; Reagent/catalyst; | 93% |
| With sodium hydroxide |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | Not Classified |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Stable below 35°C in a sealed container in the dark. Under room temperature away from light. |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 204.269 |
| logP | 2.443 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 37.3 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Bioactivity |
| Pharmacological Data |
| Quantitative Results | ||
| 1 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| 2 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| 3 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| 4 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| 5 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| 6 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| Use Pattern |
| Cosmetics/dental/toilet |
| initiator in dental restorative composition |
| Photoreaction initiator suitable for liquid crystal composition |
| Photoinitiatior for radiation curable ink compositions |
| Initiator of photoradical polymerization |
| Photoinitiator for a photo-curable adhesive |
| photoinitiator |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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