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

CAS: 33697-53-9 Cat. No.: E156202 分子式: C₉H₁₆O₃ 分子量: 172.22 Beilstein Registry Number: 3(4)1609

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥93%(GC)

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥93%(GC)

名前と識別子

カノニカル・スマイル

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

異性体SMILES

CCC(C)(C(=O)C)C(=O)OCC

分子量

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
    • 分類 Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Moisture sensitive
• 屈折率: 1.43
• 引火点（°C）: 74 °C
• 沸点（°C）: 199°C(lit.)
• 分子量: 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