2-Ethylcyclopentan-1,3-dion

2-Ethylcyclopentane-1,3-dione

HCID 69978CAS 823-36-9

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Grundinformationen

Standard-SMILES: CCC1C(=O)CCC1=O
InChIKey: YDFBIBUYOUFJMR-UHFFFAOYSA-N
Summenformel: C7H10O2
Durchschnittliche Molmasse: 126,15 g/mol
Monoisotopische Masse: 126,06807956

Namen und Bezeichner

Bevorzugter Name: 2-Ethylcyclopentane-1,3-dione
IUPAC: 2-ethylcyclopentane-1,3-dione
Lokaler Name: 2-Ethylcyclopentan-1,3-dion
Englischer Name: 2-Ethyl-1,3-cyclopentanedione
Summenformel: C7H10O2
Molmasse: 126.15

Namen und Synonyme

2-Ethyl-1,3-cyclopentanedione823-36-92-Ethylcyclopentane-1,3-dioneEINECS 212-512-391A82TE3OSDTXSID60231671EC 212-512-3RefChem:471923DTXCID90154162212-512-31,3-Cyclopentanedione, 2-ethyl-MFCD00044191

Weitere Namen anzeigen

2-Ethyl-1ETHYLCYCLE-D3-cyclopentanedioneDBCO-PEG-Deferoxamine1,3-Cyclopentanedione,2-e2-ETHYLCYCLOPENTAN-1,3-DIONE2-Ehtyl-1,3-Cyclopentanedione

2-Ethyl-1,3-cyclopentanedione;UNII-91A82TE3OSorb3023557SCHEMBL45019032-ethyl-cyclopentan-1,3-dione2-ethyl-cyclopentane-1,3-dioneTN9456AKOS006229571

Datenbank-Bezeichner

CAS: 823-36-9
PubChem CID: 69978
DTXSID: DTXSID60231671
UNII: 91A82TE3OS
EC Number: 212-512-3
Nikkaji: J145.028J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 133

Physikochemische Eigenschaften

Schmelzpunkt: 172 · 172-175 °C
Siedepunkt: 194.28 °C · 194.28°C (rough estimate)
Dichte: 1.0579 · 1.0579 (rough estimate)
Brechungsindex: 1.466 · 1.4660 (estimate)
storage temp.: Store at room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 10.87 · 10.87±0.20(Predicted)
Farbe: White to Light yellow
PH: 2.94 at · 2.94 at 24.3℃ and 10g/L
BRN: 1860068 · 1860068
InChI: InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
InChIKey: YDFBIBUYOUFJMR-UHFFFAOYSA-N
SMILES: C1(=O)CCC(=O)C1CC
LogP: 0.3 at · 0.3 at 30℃ and pH7.69
CAS Datenbank: 823 · 823-36-9(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Cyclopentanedione, 2-ethyl-(823-36-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H320 (50%): Causes eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H402 (100%): Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P273, 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 2 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.