HuagongsheHuagongshe Chemistry Print Report · For research reference only
alpha-Methylbutyrolactone
3-Methyldihydrofuran-2(3H)-one · alpha-Methylbutyrolactone · DIHYDRO-3-METHYL-2(3H)-FURANONE · 2-Methyl-4-butanolide · α-Methyl-γ-butyrolactone · 2(3H)-Furanone,dihydro-3-methyl- · 4,5-DIHYDRO-3-METHYL-2(3H)-FURANONE · NSC 102837
Identifiers & Physical Properties
| CAS No. | 1679-47-6 |
|---|---|
| Molecular formula | C5H8O2 |
| Average molar mass | 100.12 g/mol |
| Monoisotopic mass | 100.0524295 g/mol |
| SMILES | CC1CCOC1=O |
| InChIKey | QGLBZNZGBLRJGS-UHFFFAOYSA-N |
| PubChem CID | 98323 |
| ChEMBL | CHEMBL36365 |
| ChEBI | CHEBI:173343 |
| EC No. | 216-846-0 |
| DTXSID | DTXSID401030919 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 88.1 |
| Chemical classes | Other Classes -> Lactones |
| Physical Description | Clear light yellow liquid[Sigma-Aldrich MSDS] |
| Boiling point | 78-81 °C/10 mmHg (lit.) |
| Density | 1,06 g/cm3 |
| Refractive index | n20/D 1.432(lit.) |
| Flash point | 163 °F |
| Storage conditions | 2-8°C |
| Solubility | THF: soluble |
| Physical state | clear liquid |
| Color | Colorless to Almost colorless |
| BRN | 80418 |
| InChI | 1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3 |
| InChIKey | QGLBZNZGBLRJGS-UHFFFAOYSA-N |
| SMILES | CC1CCOC1=O |
| CAS DataBase Reference | 1679-47-6 |
| FDA UNII | 140H0G0P5W |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H227 |
| GHS precautionary statements | P210-P280-P370+P378-P403+P235-P501 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Safety statements (S) | 23-24/25 |
| Water hazard class (WGK) | 3 |
| Customs code | 2932209090 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | WarningH227 (100%): Combustible liquid [Warning Flammable liquids]P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | 2(3H)-Furanone, dihydro-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | May cause irritation[Sigma-Aldrich MSDS] See Butyrolactone. |
| Hazard Classes and Categories | Flam. Liq. 4 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| Customs code | 2932209090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 23-24/25 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H227 |
| GHS precautionary statements | P210-P280-P370+P378-P403+P235-P501 |
Applications & Uses
Uses
α-Methyl-γ-butyrolactone was used as model compound in Bracketing experiments to investigate the thermodynamically favored site of reaction of pilocarpine.
Uses
ALPHA-METHYL-GAMMA-BUTYROLACTONE was used as model compound in Bracketing experiments to investigate the thermodynamically favored site of reaction of pilocarpine.
General Description
α-Methyl-γ-butyrolactone undergoes benzylation to give racemic α-benzyl-α-methyl-γ-butyrolactone.