1-(Tetrahydro-2H-pyran-4-yl)ethanone

HCID 9877365CAS 137052-08-5

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Grundinformationen

Standard-SMILES: CC(=O)C1CCOCC1
InChIKey: VNMXIOWPBADSIC-UHFFFAOYSA-N
Summenformel: C7H12O2
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,08372962

Namen und Bezeichner

Bevorzugter Name: 1-(Tetrahydro-2H-pyran-4-yl)ethanone
IUPAC: 1-(oxan-4-yl)ethanone
Englischer Name: 1-(Tetrahydro-2H-pyran-4-yl)ethanone
Summenformel: C7H12O2
Molmasse: 128.17

Namen und Synonyme

1-(Tetrahydro-2H-pyran-4-yl)ethanone4-Acetyltetrahydro-2H-pyranDTXSID40432149RefChem:428733DTXCID40382978809-972-8947-485-3137052-08-51-(oxan-4-yl)ethan-1-one1-(oxan-4-yl)ethanone4-acetyltetrahydropyranMFCD08704647

Weitere Namen anzeigen

ACP1-(tetrahydro-2H-pyran-4-yl)ethan-1-oneFASN2ANDUFAB1MGC65095EOS-616431-(oxan-4-yL

Ethanone, 1-(tetrahydro-2H-pyran-4-yl)-1-tetrahydro-2H-pyran-4-ylethanone1-tetrahydropyran-4-ylethanone4-acetyltetrahydro-4H-pyran1-(Tetrahydro-pyran-4-yl)-ethanoneTetrahydro-2H-pyran-4-yl)ethanoneCS-D1226AKOS013218199

Datenbank-Bezeichner

CAS: 137052-08-5
PubChem CID: 9877365
DTXSID: DTXSID40432149
EC Number: 809-972-8、947-485-3
Nikkaji: J1.411.582J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Siedepunkt: 90 · 90-94℃/15mm
Dichte: 1.024 · 1.024
Brechungsindex: 1.453 · 1.4530
storage temp.: -20 °C · -20°C
Aggregatzustand: Liquid
Farbe: Colorless to pale yellow
InChI: InChI=1S/C7H12O2/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKey: VNMXIOWPBADSIC-UHFFFAOYSA-N
SMILES: C(=O)(C1CCOCC1)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

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

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (50%)

Acute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933998090
risk_code: 42-36
hazard_code: Xn
safety_code: 22-45-26

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-(Tetrahydro-2H-pyran-4-yl)ethanone is mainly used as an intermediate in organic synthesis and medicinal chemistry, and can be used in the synthesis of cell biology detection reagents. In organic synthetic transformations, the keto carbonyl group in 1-(Tetrahydro-2H-pyran-4-yl)ethanone can be reacted with Wittig's reagent to prepare a variety of polysubstituted olefinic compounds, and in addition, the keto carbonyl group can be reduced to a hydroxyl group by the corresponding reducing agent.