Ethyl 2-Ethyl-2-methylacetoacetate - ≥93%(GC) , CAS No.33697-53-9

CAS: 33697-53-9 Cat. No.: E156202 Formula: C₉H₁₆O₃ Peso molecolare: 172.22 Beilstein Registry Number: 3(4)1609

GRADE & PURITY ≥93%(GC)

Synonyms

NWMTWESXONQJPU-UHFFFAOYSA- | 2-Ethyl-2-methylacetoacetic Acid Ethyl Ester | E0437 | FT-0693306 | InChI=1/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3 | DTXSID30342501 | Ethyl 2-ethyl-2-methyl-3-oxobutanoate # | D90516 | Ethyl 2-ethyl-2-methyl-3-oxobut

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

NWMTWESXONQJPU-UHFFFAOYSA- | 2-Ethyl-2-methylacetoacetic Acid Ethyl Ester | E0437 | FT-0693306 | InChI=1/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3 | DTXSID30342501 | Ethyl 2-ethyl-2-methyl-3-oxobutanoate # | D90516 | Ethyl 2-ethyl-2-methyl-3-oxobut

Specifiche e purezza

≥93%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥93%(GC)

Nomi e identificatori

• Sorrisi canonici: CCC(C)(C(=O)C)C(=O)OCC
• IUPAC Name: ethyl 2-ethyl-2-methyl-3-oxobutanoate
• InChIKey: NWMTWESXONQJPU-UHFFFAOYSA-N
• INCHI: 1S/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3
• Isomeri SMILES: CCC(C)(C(=O)C)C(=O)OCC
• Peso molecolare: 172.22
• Beilstein: 3(4)1609
• Reaxy-Rn: 1761632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761632&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive
• Indice di rifrazione: 1.43
• Punto di infiammabilità (°C): 74 °C
• Punto di ebollizione (°C): 199°C(lit.)
• Peso molecolare: 172.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1