Diacetonefructose CAS#: 20880-92-6; ChemWhat Code: 96229
Identification
| Product Name | Diacetonefructose CAS#: 20880-92-6 |
| IUPAC Name | [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol |
| Molecular Structure |  |
| CAS Registry Number | 20880-92-6 |
| EINECS Number | No data available |
| MDL Number | MFCD00022183 |
| Beilstein Registry Number | No data available |
| Synonyms | 2,3;4,5-di-O-isopropylidene-β-D-fructopyranosediacetonefructose((3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4′,5′-d]pyran-3a-yl)methanol2,3:4,5-di-O-isopropylidene-α-D-fructopyranose |
| Molecular Formula | C12H20O6 |
| Molecular Weight | 260.28 |
| InChI | InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1 |
| InChI Key | KEJGAYKWRDILTF-JDDHQFAOSA-N |
| Canonical SMILES | CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2008/154457, | TOPIRAMATE IMMUNOASSAYS | 2008 |
| WO2004/41836 | CONTINUOUS PROCESS FOR THE PREPARATION OF FRUCTOPYRANOSE SULFAMATE DERIVATIVES | 2004 |
Physical Data
| Appearance | White to off-white powder |
| Solubility | Soluble in chloroform, ethyl acetate and methanol. |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 95 – 96 | |
| 94 – 95 | hexane, diethyl ether |
| 94 – 96 | Petroleum ether |
| 87 – 92 | isopropyl alcohol, water, hexane |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 600 |
| Chemical shifts | 13C | chloroform-d1 | 150 |
| Chemical shifts | 13C | [(2)H6]acetone | 125.8 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | ||
| ATR (attenuated total reflectance), Spectrum | ||
| Spectrum | KCl | 5000 – 667 cm**(-1) |
| Bands | neat (no solvent) |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum | |
| spectrum | FAB (fast atom bombardment) |
| spectrum, electron impact (EI) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With 2,6-di-tert-butyl-4-methylpyridine In dichloromethane at -10℃; for 0.666667h; | 100% |
| With pyridine In dichloromethane at -15℃; for 1.5h; | 95% |
| With pyridine In dichloromethane at -20℃; for 2h; | 92% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 294200 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 260.287 |
| logP | 0.228 |
| HBA | 6 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 66.38 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Diacetonefructose CAS#: 20880-92-6 Used as the pharmaceutical intermediates of the Topiramate |
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