Raspberry Ketone CAS#: 5471-51-2; 凯望编码 (ChemWhat Code): 83106
Identification
| 英文名 | Raspberry Ketone |
| IUPAC Name | 4-(4-hydroxyphenyl)butan-2-one |
| 分子结构 |  |
| CAS编号 | 5471-51-2 |
| EINECS Number | 226-806-4 |
| MDL Number | MFCD00002394 |
| Beilstein Registry Number | 776080 |
| 别名 | 4-(4-hydroxyphenyl)-2-oxobutane4-(4-hydroxyphenyl)-2-butanone |
| 分子式 | C10H12O2 |
| 分子量 | 164.201 |
| InChI | InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3 |
| InChI Key | NJGBTKGETPDVIK-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCc1ccc(cc1)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN112939868 | Indazole hydrazide compound and application thereof | 2021 |
| JP2019/38765 | KETONES AND METHOD FOR MANUFACTURING ANALOG THEREOF | 2019 |
| US2018/9730 | HYDROSILANE/LEWIS ACID ADDUCT, PARTICULARLY ALUMINUM, IRON, AND ZINC, METHOD FOR PREPARING SAME, AND USE OF SAID SAME IN REACTIONS FOR REDUCING CARBONYL DERIVATIVES | 2018 |
Physical Data
| Appearance | White acicular or granular crystal |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 79 | |
| 82 – 83 | methanol, water |
| 81 – 83 | toluene, ethyl acetate |
| 80.5 – 81 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 140 – 146 | 0.5 |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Association with compound | recombinant fucosyltransferase 2 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 26.84 | 400 |
| COSY (Correlation Spectroscopy) | 1H | chloroform-d1 | 26.84 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 26.84 | 101 |
| DEPT (Distorsionless Enhancement by Polarisation Transfer), Spectrum | 13C | chloroform-d1 | 26.84 | 101 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | potassium bromide |
| Bands | neat liquid |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum |
| high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| ethanol | 224, 278 | |
| Absorption maxima | methanol | 279 |
| Absorption maxima | H2O, NaOH | 296 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium tetrahydroborate In methanol at 20℃; for 2h; Solvent; Enzymatic reaction; | 100% |
| With sodium tetrahydroborate In methanol at 0 – 20℃; for 1.5h; Inert atmosphere; | 95% |
| With sodium tetrahydroborate In methanol; water at 20℃; for 10h; Cooling with ice; | 94% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P270, P301+P312, P330, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 164.204 |
| logP | 1.477 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 37.3 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Raspberry Ketone CAS#: 5471-51-2 Cosmetics/dental/toilet |
| part of composition for skin elasticity enhancement |
| promotes proliferation of human adipose-derived stem cells |
| skin wrinkle reduction |
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认证生产商 | |
| Ulcho Biochemical Ltd | http://www.ulcho.com/ |
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其他供应商 | |
| Watson International Limited | 访问Watson官网 |
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