Diacetonefructose CAS#: 20880-92-6; 凯望编码 (ChemWhat Code): 96229

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名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
分子结构Structure of Diacetonefructose CAS 20880-92-6
CAS编号 20880-92-6
EINECS NumberNo data available
MDL NumberMFCD00022183
Beilstein Registry NumberNo data available
别名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
分子式C12H20O6
分子量260.28
InChIInChI=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 KeyKEJGAYKWRDILTF-JDDHQFAOSA-N
Canonical SMILESCC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O)C
Patent Information
Patent IDTitlePublication Date
WO2008/154457,TOPIRAMATE IMMUNOASSAYS2008
WO2004/41836CONTINUOUS PROCESS FOR THE PREPARATION OF FRUCTOPYRANOSE SULFAMATE DERIVATIVES2004

Physical Data

AppearanceWhite to off-white powder
SolubilitySoluble in chloroform, ethyl acetate and methanol.
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
95 – 96
94 – 95hexane, diethyl ether
94 – 96Petroleum ether
87 – 92isopropyl alcohol, water, hexane

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1600
Chemical shifts13Cchloroform-d1150
Chemical shifts13C[(2)H6]acetone125.8
Chemical shifts, Spectrum1Hchloroform-d1500
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
ATR (attenuated total reflectance), Bands
ATR (attenuated total reflectance), Spectrum
SpectrumKCl5000 – 667 cm**(-1)
Bandsneat (no solvent)
Description (Mass Spectrometry)Comment (Mass Spectrometry)
liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum
spectrumFAB (fast atom bombardment)
spectrum, electron impact (EI)

Route of Synthesis (ROS)

ConditionsYield
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)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (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 CodesP261, 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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code294200
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量260.287
logP0.228
HBA6
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)66.38
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
Diacetonefructose CAS#: 20880-92-6 Used as the pharmaceutical intermediates of the Topiramate

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