beta-Methyl-gamma-butyrolactone

HCID 98451CAS 1679-49-8

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Grundinformationen

Standard-SMILES: CC1COC(=O)C1
InChIKey: ALZLTHLQMAFAPA-UHFFFAOYSA-N
Summenformel: C5H8O2
Durchschnittliche Molmasse: 100,12 g/mol
Monoisotopische Masse: 100,05242949

Namen und Bezeichner

Bevorzugter Name: beta-Methyl-gamma-butyrolactone
IUPAC: 4-methyloxolan-2-one
Englischer Name: dihydro-4-methyl 2(3H)-furanone
Summenformel: C5H8O2
Molmasse: 100.12

Namen und Synonyme

1679-49-83-Methylbutyrolactone4-methyloxolan-2-oneDTXSID70862733RefChem:567910beta-methyl-gamma-butyrolactoneDTXCID60811457839-297-44-Methyldihydrofuran-2(3H)-oneDihydro-4-methyl 2(3H)-furanonedihydro-4-methyl-2(3H)-Furanone2(3H)-Furanone, dihydro-4-methyl-

Weitere Namen anzeigen

Tetrahydro-4-methylfuran-2-one4-methyltetrahydrofuran-2(3H)-one4-Methyl-4,5-dihydrofuran-2(3H)-one4-Methyl-4,5-dihydro-2(3H)-furanone

4-Methyltetrahydrofuran-2-one4-Methyldihydro-2(3H)-furanone3-Methyl-4-butanolide(S)-Dihydro-4-methylfuran-2(3H)-one3-MethylbutanolideNSC134770NSC 1347703-methyl-4-butyrolactone

Datenbank-Bezeichner

CAS: 1679-49-8、64190-48-3
PubChem CID: 98451
DTXSID: DTXSID70862733
ChEBI: CHEBI:173338
EC Number: 839-297-4
Nikkaji: J141.092J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
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

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Kovats Retention Index913；914；916；910

Physikochemische Eigenschaften

Siedepunkt: 80 · 80-91 °C(Press: 10 Torr)
Dichte: 1.04 · 1.040±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
LogP: -0.27 · -0.270 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H227

Chemie und Industrie

Anwendungen

VerwendenDihydro-4-methyl-2(3H)-furanone (cas# 1679-49-8) was identified as an aroma contributing compound in a flavour profiling of Wild Harenna coffee beans.