Methyl-4-oxobutyrat

Methyl 4-oxobutyrate

HCID 83779CAS 13865-19-5

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Grundinformationen

Standard-SMILES: COC(=O)CCC=O
InChIKey: DLZVZNAPRCRXEG-UHFFFAOYSA-N
Summenformel: C5H8O3
Durchschnittliche Molmasse: 116,11 g/mol
Monoisotopische Masse: 116,04734412

Namen und Bezeichner

Bevorzugter Name: Methyl 4-oxobutyrate
IUPAC: methyl 4-oxobutanoate
Lokaler Name: Methyl-4-oxobutyrat
Englischer Name: Methyl 4-oxobutanoate
Summenformel: C5H8O3
Molmasse: 116.12

Namen und Synonyme

Methyl 4-oxobutanoate13865-19-5Methyl 4-oxobutyrateEINECS 237-611-9DTXSID20160736RefChem:816569DTXCID3083227237-611-94-OXOBUTANOIC ACID METHYL ESTER4-oxo-butyric acid methyl estermethyl-4-oxobutanoateMFCD00082185

Weitere Namen anzeigen

Beraprost Impurity 36Methyl 4-oxobutanoate 90%

4-oxobutyric acid methyl esterButanoic acid, 4-oxo-, methyl esterMethyl 4-oxobutanoate (~85%)Succinaldehydic acid, methyl estermethyl 3-formylpropionate3-formylpropanoic acid methyl esterMethyl4-oxobutanoateBeraprost Impurity 47

Datenbank-Bezeichner

CAS: 13865-19-5
PubChem CID: 83779
DTXSID: DTXSID20160736
UNII: UVT6EYC4N3
EC Number: 237-611-9
Nikkaji: J280.346A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 8
Formalladung: 0
Komplexität: 87,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Siedepunkt: 187 · 187-188 °C(lit.)
Dichte: 1.109 g/mL · 1.109 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.424(lit.)
Flammpunkt: 187 °F · 187 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
InChI: InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3
InChIKey: DLZVZNAPRCRXEG-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCC=O
LogP: 0.11 · 0.110 (est)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2918300090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungMethyl-4-oxobutyrate is a kind of oxobutyrate derivative. It is an important industrial intermediate. It, together with its methanol addition products such as methyl 4,4-dimethoxybutyrate and gamma- methoxy-gamma-butyrolactone are useful intermediates during the preparation of some important industrial compounds such as gamma- butyrolactone, 1,4-butanediol and glutamate. It is also useful as a model substrate during exploring the asymmetric henry reaction since it can assemble a stereodefined lactam with high efficiency and enantiomeric purity.

VerwendenMethyl 4-oxobutanoate may be used as a starting material to synthesize (-)-deoxoprosophylline, a piperidine alkaloid with therapeutic potential.