Ethyl-2-acetyl-3-methylbutyrat
Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
Grundinformationen
- CAS
1522-46-9- Standard-SMILES
CCOC(=O)C(C(C)=O)C(C)C- InChIKey
DMIFFKCVURTPTG-UHFFFAOYSA-N- Summenformel
- C9H16O3
- Durchschnittliche Molmasse
- 172,22 g/mol
- Monoisotopische Masse
- 172,10994437
Namen und Bezeichner
- Bevorzugter Name
- Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
- IUPAC
- ethyl 2-acetyl-3-methylbutanoate
- Lokaler Name
- Ethyl-2-acetyl-3-methylbutyrat
- Englischer Name
- Ethyl 2-isopropylacetoacetate
- Summenformel
- C9H16O3
- Molmasse
- 172.22
Namen und Synonyme
Ethyl 2-acetyl-3-methylbutanoate1522-46-9Butanoic acid, 2-acetyl-3-methyl-, ethyl esterEINECS 216-192-6NSC 18754NSC 25315NSC 54978AI3-11197DTXSID60870882RefChem:122084DTXCID80818564DMIFFKCVURTPTG-UHFFFAOYSA-N
Weitere Namen anzeigen
Nsc18754ETHYL-ISO-PROPYLACETOACETATEETHYL A-ISOPROPYLACETOACETATEETHYL 2-ISO-PROPYLACETOACETATEETHYL-ALPHA-ISOPROPYLACETOACETATEEthyl 2-Isopropylacetoacetate >Isovaleric acid, a-acetyl, ethyl ester
Ethyl 2-isopropylacetoacetate2-Isopropylacetoacetic acid ethyl esterMFCD00042884Ethyl alpha-isopropylacetoacetateEthyl 2-acetyl-3-methylbutyrateAcetoacetic acid, 2-isopropyl-, ethyl ester152548-74-8Ethyl .alpha.-isopropylacetoacetate
Datenbank-Bezeichner
- CAS
1522-46-9- PubChem CID
- 95544
- DTXSID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 173
Physikochemische Eigenschaften
- Siedepunkt
- 82 · 82-85 °C/12 mmHg (lit.)
- Dichte
- 0.962 g/mL · 0.962 g/mL at 20 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.425
- Flammpunkt
- 76 °C · 76 °C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform, Ethyl Acetate
- Aggregatzustand
- Oil
- pka
- 12.28 · 12.28±0.46(Predicted)
- Farbe
- Clear Colorless
- BRN
- 636360 · 636360
- InChI
- InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
- InChIKey
- DMIFFKCVURTPTG-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(C(C)=O)C(C)C
- LogP
- 1.584 · 1.584 (est)
- CAS Datenbank
- 1522 · 1522-46-9(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Butanoic acid, 2-acetyl-3-methyl-, ethyl ester(1522-46-9)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Regulatorische Informationen
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2918300090
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationButanoic acid, 2-acetyl-3-methyl-, ethyl ester: INACTIVE
Anwendungen
BeschreibungEthyl 2-isopropylacetoacetate is a β-keto ester compound with an isopropyl substitution at the α-position between the two carbonyls. It is potentially useful as in synthetic applications as a precursor to α,α-disubstituted β-keto esters, and the α-Me and α-Et analogs have been used in the preparation of stereodefined α,α-disubstituted amino acids.
VerwendenEthyl 2-Isopropylacetoacetate is a reactant in the preparation of nonracemic arylhydroxymethylpyrrolidinylmethylphenyl thiazoleacetamides and cyclopentathiazolecarboxamides as conformationally restricted β3-adrenoceptor agonists as a potential treatment for overactive bladder.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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