4H-pyran-4-on

4H-pyran-4-one

HCID 7968CAS 108-97-4

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Grundinformationen

Standard-SMILES: O=c1ccocc1
InChIKey: CVQUWLDCFXOXEN-UHFFFAOYSA-N
Summenformel: C5H4O2
Durchschnittliche Molmasse: 96,08 g/mol
Monoisotopische Masse: 96,02112937

Überblick

4H-pyran-4-one is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran.

Namen und Bezeichner

Bevorzugter Name: 4H-pyran-4-one
IUPAC: pyran-4-one
Lokaler Name: 4H-pyran-4-on
Englischer Name: 4H-PYRAN-4-ONE
Summenformel: C5H4O2
Molmasse: 96.08

Namen und Synonyme

4H-PYRAN-4-ONEgamma-Pyrone4-Pyrone.gamma.-Pyrone4H-Pyran, 4-oxo-UNII-UJ7X07IM7ZUJ7X07IM7ZEINECS 203-634-8CHEBI:37966DTXSID20148352g-PyroneRefChem:100695

Weitere Namen anzeigen

4H-Pyran-4-one>4H-PYRAN-4-ONE, 98+%GAMMA-PYRONE, 4-PYRONE

DTXCID2070843203-634-8CVQUWLDCFXOXEN-UHFFFAOYSA-N108-97-4Pyran-4-oneMFCD000065764-oxo-4H-pyranPyrocoman

Datenbank-Bezeichner

CAS: 108-97-4
PubChem CID: 7968
DTXSID: DTXSID20148352
ChEBI: CHEBI:37966
UNII: UJ7X07IM7Z
EC Number: 203-634-8
Nikkaji: J1.500H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 119

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCoriolis coupling

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-34 °C(lit.)
Siedepunkt: 210 · 210-215 °C(lit.)
Dichte: 1.2 · 1.20
Brechungsindex: 1.5238 · 1.5238
Flammpunkt: 214 °F · 214 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Slightly soluble in water, soluble in alcohol and oils.
Aggregatzustand: clear liquid
Farbe: Light yellow to Brown
Geruch (Odor): Warm, slight ly pungent, hay-like herbaceous odor of moderate to poor tenacity.
BRN: 105293 · 105293
Stabilität: Polymerizes under exposure to air (oxygen) and alkali. Turns darker brown, and its odor fades.
InChI: 1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
InChIKey: CVQUWLDCFXOXEN-UHFFFAOYSA-N
SMILES: O=C1C=COC=C1
LogP: -0.628 · -0.628 (est)
CAS Datenbank: 108 · 108-97-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 3-8-10
wgk: 3
hs_code: 2932.99.9090
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4H-Pyran-4-one was used in the synthesis of probes grafted on the lipid headgroups.

Darstellung · 1 Eintrag

synthetische1) from Diethylacetone dioxalate by cyclization to Chelidonic acid (gamma-Pyrone- 2,6-dicarboxylic acid). The acid yields 4H-Pyran-4-one by decarboxylation.2) by heating of I-Methoxypent-l -en-3-yn-5- al diethylacetal with Methanol and water, using Mercuric sulfate or Sulfuric acid catalyst.