α-Methyl-γ-butyrolacton

alpha-Methylbutyrolactone

HCID 98323CAS 1679-47-6

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Grundinformationen

Standard-SMILES: CC1CCOC1=O
InChIKey: QGLBZNZGBLRJGS-UHFFFAOYSA-N
Summenformel: C5H8O2
Durchschnittliche Molmasse: 100,12 g/mol
Monoisotopische Masse: 100,0524295

Überblick

Dihydro-3-methyl-2(3H)-furanone is a gamma-lactone.

Namen und Bezeichner

Bevorzugter Name: alpha-Methylbutyrolactone
IUPAC: 3-methyloxolan-2-one
Lokaler Name: α-Methyl-γ-butyrolacton
Englischer Name: alpha-Methyl-gamma-butyrolactone
Summenformel: C5H8O2
Molmasse: 100.12

Namen und Synonyme

3-methyldihydrofuran-2(3H)-onealpha-Methyl-gamma-butyrolactone3-methyloxolan-2-oneDihydro-3-methyl-2(3H)-furanone2-Methylbutanolide.alpha.-Methylbutyrolactone4-Hydroxy-2-methylbutyric acid lactonealpha-Methylbutyrolactone2(3H)-Furanone, dihydro-3-methyl-2-methylbutyrolactone3-methyltetrahydrofuran-2-one.alpha.-Methyl-.gamma.-butyrolactone

Weitere Namen anzeigen

2-Methyl-4-butanolideα-Methyl-γ-butyrolactone2(3H)-Furanone,dihydro-3-methyl-4,5-DIHYDRO-3-METHYL-2(3H)-FURANONE

2-Methyl-.gamma.-butyrolactone4-Hydroxy-2-methylbutanoic acid lactone140H0G0P5W3-methyldihydrofuran-2-one2-Methyl-gamma-butyrolactoneEINECS 216-846-0NSC 102837NSC-102837

Datenbank-Bezeichner

CAS: 1679-47-6
PubChem CID: 98323
DTXSID: DTXSID401030919
ChEMBL: CHEMBL36365
ChEBI: CHEBI:173343
UNII: 140H0G0P5W
EC Number: 216-846-0
Nikkaji: J141.781I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 88,1

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Lactones

Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 78 · 78-81 °C/10 mmHg (lit.)
Dichte: 1 · 1,06 g/cm3
Brechungsindex: 20 · n20/D 1.432(lit.)
Flammpunkt: 163 °F · 163 °F
storage temp.: 2 · 2-8°C
Löslichkeit: THF: soluble
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
BRN: 80418 · 80418
InChI: 1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
InChIKey: QGLBZNZGBLRJGS-UHFFFAOYSA-N
SMILES: CC1CCOC1=O
CAS Datenbank: 1679 · 1679-47-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H227 (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.

Gefahrenhinweise

Regulatory Information2(3H)-Furanone, dihydro-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Butyrolactone.

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2932209090
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen

VerwendenALPHA-METHYL-GAMMA-BUTYROLACTONE was used as model compound in Bracketing experiments to investigate the thermodynamically favored site of reaction of pilocarpine.