Furaneol CAS#: 3658-77-3; ChemWhat Code: 74498
Identification
| Product Name | Furaneol |
| IUPAC Name | 4-hydroxy-2,5-dimethylfuran-3-one |
| Molecular Structure |  |
| CAS Registry Number | 3658-77-3 |
| EINECS Number | No data available |
| MDL Number | MFCD00010706 |
| Beilstein Registry Number | No data available |
| Synonyms | furaneol2,5-Dimethyl-4-hydroxy-3(2H)-furanone4-hydroxy-2,5-dimethyl-3(2H)-furanone4-hydroxy-2,5-dimethylfuran-3(2H)-oneHDMF |
| Molecular Formula | C6H8O3 |
| Molecular Weight | 128.127 |
| InChI | InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 |
| InChI Key | INAXVXBDKKUCGI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(O)C(=O)C(C)O1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2008/67997 | PREPARATION OF 4-HYDROXY-2,5-DIMETHYL-2,3-DIHYDROFURAN-3-ONE | 2008 |
| WO2008/142592 | A PROCESS FOR THE PREPARATION OF 1,4-DIALKYL-2,3-DIOL-1,4-BUTANEDIONERS | 2008 |
Physical Data
| Appearance | White to light yellow crystalline powder |
| Solubility | Soluble in chloroform (a little), methanol (a little) |
| Flash Point | 230 °F |
| Refractive index | n20/D 1.439 |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 82.38 | |
| 79 – 80 | |
| 76 – 79 | ethanol |
| 73 – 75 |
| Boiling Point, °C |
| 258.6 |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Further physical properties of the complex | octanol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 13C | CDCl3 | 100 |
| Spectrum | 1H | CDCl3 | 400 |
| Spectrum | 13C | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat (no solvent) | 3300 – 1185 cm**(-1) |
| Spectrum | D2O | 1685 – 1606 cm**(-1) |
| Spectrum | 4000 – 600 cm**(-1) | |
| Spectrum | gas | 4000 – 800 cm**(-1) |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| electrospray ionisation (ESI), tandem mass spectrometry, spectrum |
| liquid chromatography mass spectrometry (LCMS), tandem mass spectrometry, electrospray ionisation (ESI), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| gas chromatography mass spectrometry (GCMS), time-of-flight mass spectra (TOFMS), spectrum |
| gas chromatography mass spectrometry (GCMS), CI (Chemical ionization), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | H2O | |
| Absorption maxima | 284 | |
| Absorption maxima | ||
| UV/VIS | 232, 290 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium dihydrogenphosphate; L-Lysine hydrochloride; sodium hydroxide In water at 110℃; for 0.75h; pH=6.5; Temperature; Concentration; | 56.7% |
| piperidine; acetic acid In ethanol |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (28.5%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (71.7%): 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 | P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, 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 | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 128.128 |
| logP | 1.03 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 46.53 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Agricultural use |
| Part of rodenticidal composition which attracts and induces feeding by mice and rats |
| Protectant in an oral care composition use for prevention of undesirable oral cavity conditions |
| Protectant in an oral care composition use for prevention of caries |
| Protectant in an oral care composition use for prevention of microbial infection |
| Protectant in an oral care composition use for prevention of plaque |
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Approved Manufacturers | |
| Ulcho Biochemical Ltd | http://www.ulcho.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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