2(5H)-Furanone, 5-hydroxy-4-methyl-

HCID 115301CAS 40834-42-2

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Grundinformationen

Standard-SMILES: CC1=CC(=O)OC1O
InChIKey: XRNPHZPFAWLRNJ-UHFFFAOYSA-N
Summenformel: C5H6O3
Durchschnittliche Molmasse: 114,1 g/mol
Monoisotopische Masse: 114,03169405

Namen und Bezeichner

Bevorzugter Name: 2(5H)-Furanone, 5-hydroxy-4-methyl-
IUPAC: 2-hydroxy-3-methyl-2H-furan-5-one
Englischer Name: 5-Hydroxy-4-methyl-2(5H)furanone
Summenformel: C5H6O3
Molmasse: 114.1

Namen und Synonyme

5-Hydroxy-4-methyl-2(5H)-furanone5-hydroxy-4-methyl-2,5-dihydrofuran-2-one2(5H)-Furanone, 5-hydroxy-4-methyl-4-Methyl-5-hydroxy-2(5H)-furanoneEC 609-869-65-hydroxy-4-methyl-2[5H]-furanoneRefChem:439911609-869-640834-42-25-hydroxy-4-methylfuran-2(5H)-one5-HYDROXY-4-METHYL-2(5H)FURANONE2-hydroxy-3-methyl-2H-furan-5-one

Weitere Namen anzeigen

Isotretinoin Ring5-hydroxy-4-methly-2(5H)5-HYDROXYDODECANOIC LACTONEγ-Hydroxy-β-Methylbutenolide5-TYDROXY-4-METHYL-1-FURANONE5-Hydroxy-4-Methyl-2(5H)-Furan-Hydroxy-4-Methyl-2(5H)Furanone5-hyrdoxy-4-methyl-2(5H)furanone

MFCD077820865-Hydroxy-4-methyl-5H-furan-2-oneSCHEMBL363396DTXSID30961251XRNPHZPFAWLRNJ-UHFFFAOYSA-NAC-505GEO-030475-Hydroxy-4-methyl 2(5H) furanone

Datenbank-Bezeichner

CAS: 40834-42-2
PubChem CID: 115301
DTXSID: DTXSID30961251
EC Number: 609-869-6
Nikkaji: J407.526I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Siedepunkt: 113 °C · 113 °C(Press: 0.05 Torr)
Dichte: 1.349 · 1.349±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO, Methanol (Slightly)
Aggregatzustand: Yellow to Dark Yellow
pka: 10.04 · 10.04±0.40(Predicted)
InChI: InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
InChIKey: XRNPHZPFAWLRNJ-UHFFFAOYSA-N
SMILES: O1C(O)C(C)=CC1=O
CAS Datenbank: 40834 · 40834-42-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 108 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 25-08-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16329

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2932190090

Chemie und Industrie

Anwendungen

Verwenden5-Hydroxy-4-methyl-2(5H)-furanone is a non-halogenated furanone used in studies to verify the mutagenicity of halogen substituted furanones.