Ethylisobutyrylacetat

Ethyl isobutyrylacetate

HCID 81583CAS 7152-15-0

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(=O)C(C)C
InChIKey: XCLDSQRVMMXWMS-UHFFFAOYSA-N
Summenformel: C8H14O3
Durchschnittliche Molmasse: 158,19 g/mol
Monoisotopische Masse: 158,09429431

Namen und Bezeichner

Bevorzugter Name: Ethyl isobutyrylacetate
IUPAC: ethyl 4-methyl-3-oxopentanoate
Lokaler Name: Ethylisobutyrylacetat
Englischer Name: Ethyl isobutyrylacetate
Summenformel: C8H14O3
Molmasse: 158.2

Namen und Synonyme

Ethyl isobutyrylacetateEthyl 4-methyl-3-oxopentanoate4-methyl-3-oxo-pentanoic acid ethyl esterEthyl isobutyroylacetateM3WMK56MNBNSC-62029.gamma.,.gamma.-Dimethylacetoacetic acid ethyl esterValeric acid, 4-methyl-3-oxo-, ethyl esterEINECS 230-491-9AI3-37917DTXSID00221758NSC 62029

Weitere Namen anzeigen

ETHYL ISOYRYLACETATEISOBUTYRYLACETIC ACIDETHYL ISOBUTYROYL ACETATEEthylIsobutyrylacetate>EthylisobutyrulpentanoateEthyl isobutyrylacetate 95%Ethyl isobutyrylacetate,99%

3-OXO-4-METHYLPENTANOIC ACID ETHYL ESTERPENTANOIC ACID,4-METHYL,3-OXO,ETHYL ESTERRefChem:138961Ethyl alpha-isobutyroylacetateEthyl .alpha.-isobutyroylacetateDTXCID30144249gamma,gamma-Dimethylacetoacetic acid ethyl ester230-491-9

Datenbank-Bezeichner

CAS: 7152-15-0
PubChem CID: 81583
DTXSID: DTXSID00221758
UNII: M3WMK56MNB
EC Number: 230-491-9
Nikkaji: J56.056A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 11
Formalladung: 0
Komplexität: 149

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: -9 °C · -9 °C (lit.)
Siedepunkt: 173 °C · 173 °C (lit.)
Dichte: 0.98 g/mL · 0.98 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.425(lit.)
Flammpunkt: 128 °F · 128 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in chloroform and methanol.
Aggregatzustand: Liquid
pka: 10.61 · 10.61±0.46(Predicted)
Farbe: Clear colorless to light yellow
BRN: 636726 · 636726
InChI: InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3
InChIKey: XCLDSQRVMMXWMS-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(=O)C(C)C
CAS Datenbank: 7152 · 7152-15-0(CAS DataBase Reference)
NIST chemische Informationen: 4 · Pentanoic acid, 4-methyl-3-oxo-, ethyl ester(7152-15-0)

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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

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

Sicherheitsdaten

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29183000
risk_code: 10
safety_code: 16
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl Isobutyrylacetate is used in the synthesis of piperazine derivatives as possible multireceptor atypical antipsychotics, affecting dopamine and serotonin receptor properties . Also used in the synthesis of pyrazinecarboxamide DGAT1 (diacylglycerol acyltransferase 1) inhibitors used in the treatment of obesity.