Ethyl-2-ethylacetoacetat

Butanoic acid, 2-ethyl-3-oxo-, ethyl ester

HCID 79065CAS 607-97-6

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Grundinformationen

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

Namen und Bezeichner

Bevorzugter Name: Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
IUPAC: ethyl 2-ethyl-3-oxobutanoate
Lokaler Name: Ethyl-2-ethylacetoacetat
Englischer Name: Ethyl 2-ethylacetoacetate
Summenformel: C8H14O3
Molmasse: 158.2

Namen und Synonyme

Ethyl 2-ethylacetoacetate607-97-62-Ethylacetoacetic Acid Ethyl EsterButanoic acid, 2-ethyl-3-oxo-, ethyl esterEthyl ethylacetoacetateEINECS 210-151-62-Ethyl-3-oxobutanoic acid ethyl esterAI3-06006DTXSID40862285RefChem:122087DTXCID60811073210-151-6

Weitere Namen anzeigen

Ethyl a-acetylbutyrateETHYL ETHYL ACETOACETATEETHYL 2-ETHYLACETOACETATETHYL A-ETHYLACETOACETATEEthyl 2-ethylacetylacetate

OKANYBNORCUPKZ-UHFFFAOYSA-NEthyl 2-ethyl-3-oxobutanoateEthyl 2-acetylbutyrateEthyl 2-ethyl-3-ketobutyrateMFCD00039898ethyl-2-ethylacetoacetateEthyl alpha-acetylbutyrateEthyl alpha-ethylacetoacetate

Datenbank-Bezeichner

CAS: 607-97-6
PubChem CID: 79065
DTXSID: DTXSID40862285
UNII: Y65CB79AQC
EC Number: 210-151-6
Nikkaji: J44.189I

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: 151

Experimentelle und physikochemische Eigenschaften

Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt: 170 °C · 170 °C (decomp)
Siedepunkt: 87 · 87-189 °C/743 mmHg (lit.)
Dichte: 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.421(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 12.02 · 12.02±0.46(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless to pale yellow
Geruch (Odor): 100 % · at 100.00 %. fruity winey green herbal earthy rootbeer ethereal
Geruchsart: fruity
BRN: 636286 · 636286
Henry's Law Constant: 3.4 · 3.4×100 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC)C(C)=O
LogP: 1.595 · 1.595 (est)
CAS Datenbank: 607 · 607-97-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · Butanoic acid, 2-ethyl-3-oxo-, ethyl ester(607-97-6)
EPA chemische Informationen: 2 · Ethyl 2-ethylacetoacetate (607-97-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1290) of reports.

Warning

H315 (> 99.9%): 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 1290 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Butanoic acid, 2-ethyl-3-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationButanoic acid, 2-ethyl-3-oxo-, ethyl ester: INACTIVE

Anwendungen

VerwendenEthyl 2-ethylacetoacetate was used in the synthesis of 2-alkylidenetetrahydrofurans, diphenyllead(IV) thiosemicarbazonates and pyrazolonates. It was used as starting reagent in the synthesis of 2-ethylfumaric acid.