4-(hidroximetil)-5-metil-1,3-dioxol-2-ona CAS#: 91526-18-0; ChemWhat Code: 1298079
Identification
| Product Name | 4-(hidroximetil)-5-metil-1,3-dioxol-2-ona |
| IUPAC Name | 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one |
| Molecular Structure |  |
| CAS Registry Number | 91526-18-0 |
| EINECS Number | No data available |
| MDL Number | MFCD12165896 |
| Beilstein Registry Number | No data available |
| Synonyms | 4-hydroxymethyl-5-methyl-[1,3]dioxol-2-one, 4-methyl-5-hydroxymethyl-2-oxo-1,3-dioxol-4-ene, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl alcohol, 4-(hydroxymethyl)-5-methyl-2H-1,3-dioxol-2-one, 4-(hydroxymethyl)-5-methyl-[1,3]dioxol-2-one, 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one, 4-(hydroxymethyl)-5-methyl[1,3]dioxol-2-one; CAS Number: 91526-18-0 |
| Molecular Formula | C5H6O4 |
| Molecular Weight | 130.099 |
| InChI | InChI=1S/C5H6O4/c1-3-4(2-6)9-5(7)8-3/h6H,2H2,1H3 |
| InChI Key | JEQSUJXHFAXJOW-UHFFFAOYSA-N |
| Canonical SMILES | Cc1c(oc(=O)o1)CO |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2016/351962 | Electrolyte Compositions for Electrochemical Devices | 2016 |
| US2013/109639 | NEPRILYSIN INHIBITORS | 2013 |
| US2013/209505 | CRYSTALLINE FORM OF (2S,4R)-5-BIPHENYL-4-YL-2-HYDROXYMETHYL-2-METHYL-4-[(1H-[1,2,3]TRIAZOLE-4-CARBONYL)-AMINO]-PENTANOIC ACID 5-METHYL-2-OXO-[1,3]DIOXOL-4-YLMETHYL ESTER | 2013 |
| US2013/330365 | NEPRILYSIN INHIBITORS | 2013 |
Physical Data
| Appearance | Brownish-yellow liquid to red brown transparent liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 107 – 108 | 0.5 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 500 | |
| 1H | d(4)-methanol | 400 | Signals given | |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | CHCl3 | 3600 – 1630 cm**(-1) |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 4-hydroxymethyl-5-methyl-[1,3]dioxol-2-one; azilsartan With dmap; potassium carbonate; p-toluenesulfonyl chloride In N,N-dimethyl acetamide at 10℃; for 3h; Stage #2: In N,N-dimethyl acetamide pH=5; Stage #3: In water; acetone at 35℃; for 2h; | 95% |
| Stage #1: 4-hydroxymethyl-5-methyl-[1,3]dioxol-2-one; azilsartan With dmap; p-toluoylsulfonylchloride; potassium carbonate In ISOPROPYLAMIDE at -15 – 25℃; Stage #2: With hydrogenchloride In ISOPROPYLAMIDE; water for 0.5h; pH=4 – 5; | 81% |
| With dmap; potassium carbonate; p-toluenesulfonyl chloride In N,N-dimethyl acetamide at 8 – 10℃; for 3h; | 80.1% |
| With dmap; potassium carbonate; p-toluenesulfonyl chloride In N,N-dimethyl acetamide at 8 – 10℃; for 3h; Cooling; | 80.1% |
| With dmap; potassium carbonate; p-toluenesulfonyl chloride In N,N-dimethyl acetamide at 30℃; for 3h; | 51.2g |
| With dmap; N,N-dimethyl acetamide; potassium carbonate; p-toluenesulfonyl chloride at 0 – 5℃; for 2h; | 3g |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | Store below 10℃ in a well-closed container; Protected from light. |
| HS Code | 296200 |
| Storage | Store below 10℃ in a well-closed container; Protected from light. |
| Shelf Life | 1 year |
| Market Price | USD |
| Use Pattern |
| 4-(hidroximetil)-5-metil-1,3-dioxol-2-ona CAS#: 91526-18-0 used as a raw material for Azilsartan. |
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