1,3-BUTANESULTONE CAS#: 3289-23-4; ChemWhat Code: 342098
Identification
| Product Name | 1,3-BUTANESULTONE CAS#: 3289-23-4 |
| IUPAC Name | 5-methyloxathiolane 2,2-dioxide |
| Molecular Structure |  |
| CAS Registry Number | 3289-23-4 |
| EINECS Number | No data available |
| MDL Number | MFCD00209959 |
| Beilstein Registry Number | No data available |
| Synonyms | 1,2-Oxathiolane, 5-methyl-, 2,2-dioxide 1,3-Butanesultone 2,2-Dioxyde de 5-méthyl-1,2-oxathiolane 5-Methyl-1,2-oxathiolan-2,2-dioxid 5-Methyl-1,2-oxathiolane 2,2-dioxide |
| Molecular Formula | C4H8O3S |
| Molecular Weight | 136.165 |
| InChI | InChI=1S/C4H8O3S/c1-4-2-3-8(5,6)7-4/h4H,2-3H2,1H3 |
| InChI Key | RAEHYISCRHEVNT-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCS(=O)(=O)O1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2024/332618 | ELECTROCHEMICAL DEVICE AND ELECTRONIC DEVICE CONTAINING SAME | 2024 |
Physical Data
| Appearance | White powder |
| 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 |
| 125 | 0.1 |
| 157.5 | 14 |
| 124 | 2 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 1.2929 | 25 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| NMR | |||
| Spin-spin coupling constants |
| Description (IR Spectroscopy) |
| IR |
Route of Synthesis (ROS)
| Conditions | Yield |
| at 140℃; under 2 – 7 Torr; for 6h; Temperature; Pressure; | 83.1% |
| With strong basic resin at 130 – 140℃; under 1 – 10 Torr; Temperature; Pressure; | 81.2% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H301+H311-H316-H320-H341-H350-H335 H301：Toxic if swallowed H311：Toxic in contact with skin H316：Causes mild skin irritation H320：Causes eye irritation H341：Suspected of causing genetic defects H350：May cause cancer H335：May cause respiratory irritation Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P501-P261-P270-P202-P201-P271-P264-P280-P308+P313-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P312-P403+P233-P405 (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 | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 136.172 |
| logP | -0.326 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 51.75 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Electrolyte Additive (Primary Application) Widely used in lithium-ion battery electrolytes Functions include: Improving cycle performance Enhancing the stability of the SEI (solid electrolyte interphase) film Increasing high-temperature performance and overall safety |
| Fine Chemical Intermediate Used in the synthesis of sulfonic acid derivatives Acts as a sulfoalkylating agent to introduce –SO₃H functional groups |
| Pharmaceutical and Biochemical Applications Utilized in the synthesis of certain pharmaceutical intermediates Applied in biomaterial modification to introduce hydrophilic groups |
| Surfactants and Functional Materials Used in the production of zwitterionic surfactants Applied in: Coatings Oilfield chemicals Water treatment agents |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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