HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl oxirane-2-carboxylate
Methyl oxirane-2-carboxylate · Methyl glycidate · Methyl 2,3-epoxypropionate · Methyl oxiranecarboxylate · Glycidic acid methyl ester · Methyl 2-oxiranecarboxylate · Oxiranecarboxylic acid, Methyl ester · 2-Oxiranecarboxylic acid, methyl ester
Identifiers & Physical Properties
| CAS No. | 4538-50-5 |
|---|---|
| Molecular formula | C4H6O3 |
| Average molar mass | 102.09 g/mol |
| Monoisotopic mass | 102.03169405 g/mol |
| SMILES | COC(=O)C1CO1 |
| InChIKey | YKNYRRVISWJDSR-UHFFFAOYSA-N |
| PubChem CID | 145751 |
| EC No. | 610-247-1 |
| DTXSID | DTXSID50963378 |
Chemical & Physical Properties
| XLogP | -0.2 |
|---|---|
| Topological polar surface area | 38.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 88.9 |
| Melting point | >300°C |
| Boiling point | 97.4±15.0 °C(Predicted) |
| Density | 1.246±0.06 g/cm3(Predicted) |
| Storage conditions | -20°C, Inert atmosphere |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| Color | White to Off-White |
| InChI | InChI=1S/C4H6O3/c1-6-4(5)3-2-7-3/h3H,2H2,1H3 |
| InChIKey | YKNYRRVISWJDSR-UHFFFAOYSA-N |
| SMILES | O1CC1C(OC)=O |
| GHS pictogram | GHS02 |
| Signal word | Warning |
| GHS hazard statements | H226-H315-H319-H335 |
| GHS precautionary statements | P210-P241-P362+P364 |
| UN transport number | UN1993 |
| Hazard class | 3 |
| Customs code | 2916200090 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| UN transport number | UN1993 |
| Customs code | 2916200090 |
| Signal word | Warning |
| GHS pictogram | GHS02 |
| Hazard class | 3 |
| GHS hazard statements | H226-H315-H319-H335 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P210-P241-P362+P364 |
Applications & Uses
Uses
Methyl Oxirane-2-carboxylate is an intermediate used in the synthesis of DL-Indole-3-lactic Acid-d5 (I627102), which is the isotope labelled analog of DL-Indole-3-lactic Acid (I627100); a reagent in the synthesis of 2-hydroxy-1-(1H-indol-3-yl)-4-methylpentan-3-one which has weak antibacterial activity against 16 bacterial strains, including Escherichia coli, Bacillus subtilis and Staphylococcus aureus. DL-Indole-3-lactic Acid is also used in the preparation of Monatin, a natural sweet peptidomimetic.