2-Methylcyclopentan-1,3-dion

2-Methyl-1,3-cyclopentanedione

HCID 13005CAS 765-69-5

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Grundinformationen

Standard-SMILES: CC1C(=O)CCC1=O
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
Summenformel: C6H8O2
Durchschnittliche Molmasse: 112,13 g/mol
Monoisotopische Masse: 112,0524295

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-1,3-cyclopentanedione
IUPAC: 2-methylcyclopentane-1,3-dione
Lokaler Name: 2-Methylcyclopentan-1,3-dion
Englischer Name: 2-Methyl-1,3-cyclopentanedione
Summenformel: C6H8O2
Molmasse: 112.13

Namen und Synonyme

2-METHYL-1,3-CYCLOPENTANEDIONE2-Methylcyclopentane-1,3-dione1,3-Cyclopentanedione, 2-methyl-2-Methyl-1,3-cyclopentadioneC9LG5VP01CUNII-C9LG5VP01CEINECS 212-153-2EC 212-153-2NSC-544582-Methyl cyclopentane-1,3-dioneDTXSID30227309NSC 54458

Weitere Namen anzeigen

2-Methyl-1-1,3-cycLMETHYLCYCLE-D2-Methylcyclopentan-1,3-dion2-METHYLCYCLOPENTAN-1,3-DIONE2-Methyl-1,3-dioxocyclopentane

RefChem:87964DTXCID80149800HXZILEQYFQYQCE-UHFFFAOYSA-N765-69-5MFCD000014062-Methyl-cyclopentane-1,3-dioneNSC54458ghl.PD_Mitscher_leg0.841

Datenbank-Bezeichner

CAS: 765-69-5
PubChem CID: 13005
DTXSID: DTXSID30227309
ChEMBL: CHEMBL363186
UNII: C9LG5VP01C
EC Number: 212-153-2
Nikkaji: J110.437C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 121

Physikochemische Eigenschaften

Schmelzpunkt: 212 · 212-215 °C (lit.)
Siedepunkt: 213 °C · 213°C (estimate)
Dichte: 1.0795 · 1.0795 (rough estimate)
Brechungsindex: 1.455 · 1.4550 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Solubility in hot Methanol (almost transparency).
pka: 10.83 · 10.83±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Light beige to tan
PH: 2.95 at · 2.95 at 24.7℃ and 10g/L
BRN: 1237255 · 1237255
InChI: 1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
SMILES: CC1C(=O)CCC1=O
LogP: -0.8 at · -0.8 at 30℃ and pH7.66
CAS Datenbank: 765 · 765-69-5(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Cyclopentanedione, 2-methyl-(765-69-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,3-Cyclopentanedione, 2-methyl-

Status: Active Update: 14-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16310

1,3-Cyclopentanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesEye Irrit. 2A (99.1%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen

Verwenden2-Methyl-1,3-cyclopentanedione was used as a reactant in the identification and characterization of benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.