Cyclopentan-1,3-dion

1,3-Cyclopentanedione

HCID 77466CAS 3859-41-4

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Grundinformationen

Standard-SMILES: O=C1CCC(=O)C1
InChIKey: LOGSONSNCYTHPS-UHFFFAOYSA-N
Summenformel: C5H6O2
Durchschnittliche Molmasse: 98,1 g/mol
Monoisotopische Masse: 98,03677943

Überblick

Cyclopentane-1,3-dione is a member of cyclopentanones and a beta-diketone.

Namen und Bezeichner

Bevorzugter Name: 1,3-Cyclopentanedione
IUPAC: cyclopentane-1,3-dione
Lokaler Name: Cyclopentan-1,3-dion
Englischer Name: 1,3-Cyclopentanedione
Summenformel: C5H6O2
Molmasse: 98.1

Namen und Synonyme

1,3-CyclopentanedioneCyclopentane-1,3-dione3859-41-4UNII-98107S5K06EINECS 223-372-8NSC-364015CHEBI:4145698107S5K06LOGSONSNCYTHPS-UHFFFAOYSA-DTXSID90191911NSC 364015Cyclopentane1,3dione

Weitere Namen anzeigen

CyclopentanedioneopentanedionePentan-1,3-dione1,3-Cyclopentadion1,3-CyclopentandionCyclopentan-1,3-dion1,3-Dioxocyclopentane

RefChem:72556DTXCID30114402InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2LOGSONSNCYTHPS-UHFFFAOYSA-N1,3-CyclopentadioneMFCD000014051.3-CYCLOPENTANEDIONEcyclopentane-1,3-quinone

Datenbank-Bezeichner

CAS: 3859-41-4
PubChem CID: 77466
DTXSID: DTXSID90191911
ChEMBL: CHEMBL224233
ChEBI: CHEBI:41456
UNII: 98107S5K06
EC Number: 223-372-8
Nikkaji: J1.826K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 101

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

Physical DescriptionBeige to light purple powder; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 149 · 149-151 °C (lit.)
Siedepunkt: 143.59 °C · 143.59°C (rough estimate)
Dichte: 1.1008 · 1.1008 (rough estimate)
Brechungsindex: 1.44 · 1.4400 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO, Ethyl Acetate
Aggregatzustand: Crystalline Powder
pka: 8.94 · 8.94±0.20(Predicted)
Farbe: white to brown
Wasserlöslichkeit: Very soluble in water.
BRN: 1362728 · 1362728
InChI: InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
InChIKey: LOGSONSNCYTHPS-UHFFFAOYSA-N
SMILES: C1(=O)CCC(=O)C1
CAS Datenbank: 3859 · 3859-41-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Cyclopentanedione(3859-41-4)

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)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1,3-Cyclopentanedione

1,3-Cyclopentanedione: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See 3-Methylcyclohexanone and Cyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29142900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden1,3-Cyclopentanedione was used in the synthesis of chemical probes for selective labeling of sulfenic acid proteins. It was also used to synthesize enaminones with possible anticonvulsant activity.