3-Methylpentan-2,4-dion

3-Methyl-2,4-pentanedione

HCID 69949CAS 815-57-6

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Grundinformationen

Standard-SMILES: CC(=O)C(C)C(C)=O
InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N
Summenformel: C6H10O2
Durchschnittliche Molmasse: 114,14 g/mol
Monoisotopische Masse: 114,06807956

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-2,4-pentanedione
IUPAC: 3-methylpentane-2,4-dione
Lokaler Name: 3-Methylpentan-2,4-dion
Englischer Name: 3-METHYL-2,4-PENTANEDIONE
Summenformel: C6H10O2
Molmasse: 114.14

Namen und Synonyme

3-Methyl-2,4-pentanedione815-57-63-Methylpentane-2,4-dioneMethylacetylacetoneNSC-15756NF8ZG9V2JEDTXSID70231142RefChem:94718DTXCID70153633212-420-31,1-Diacetylethane2,4-Pentanedione, 3-methyl-

Weitere Namen anzeigen

3-Methyl-2,4-pentadioneDK9243-ACETYL-2-BUTANONE3-Acetylbutane-2-one3-methyl-2,4-pentyldione

MFCD00008762EINECS 212-420-3methyl acetylacetoneNSC 157563-methyl-pentane-2,4-dione3-Acetylbutan-2-one3-methyl-acetylacetone3-methyl-2,4-pentandione

Datenbank-Bezeichner

CAS: 815-57-6
PubChem CID: 69949
DTXSID: DTXSID70231142
ChEMBL: CHEMBL1650633
UNII: NF8ZG9V2JE
EC Number: 212-420-3
Nikkaji: J110.475F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 102

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDiamagnetic susceptibility

Physikochemische Eigenschaften

Schmelzpunkt: -7.75 °C · -7.75°C (estimate)
Siedepunkt: 172 · 172-174 °C(lit.)
Dichte: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.442(lit.)
Flammpunkt: 134 °F · 134 °F
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 1 · pK1:10.87 (25°C)
Aggregatzustand: clear liquid
Farbe: Light yellow to Yellow to Green
Wasserlöslichkeit: Soluble in water.
BRN: 635909 · 635909
InChI: InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N
SMILES: CC(=O)C(C)C(=O)C
LogP: 0.623 · 0.623 (est)
CAS Datenbank: 815 · 815-57-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 2914.19.0000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Methyl-2,4-pentanedione involves in asymmetric substitution of 1,3-diphenyl-2-propenyl acetate catalyzed by amphiphilic resin-supported monodentate phosphine ligands can occur.