3-Ethoxy-2-methyl-3-oxopropanoic acid - ≥97% , CAS No.2985-33-3

CAS: 2985-33-3 Cat. No.: E697231 분자식: C₆H₁₀O₄ 분자량: 146.14 EC 번호: 971-106-0

GRADE & PURITY ≥97%

Synonyms

1-Ethyl 2-Methylpropanedioate | Ethyl Hydrogen 2-Methylmalonate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

1-Ethyl 2-Methylpropanedioate | Ethyl Hydrogen 2-Methylmalonate

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

정식 스마일

CCOC(=O)C(C)C(=O)O

IUPAC Name

3-ethoxy-2-methyl-3-oxopropanoic acid

InChIKey

REGOCDRDNZNRMC-UHFFFAOYSA-N

INCHI

1S/C6H10O4/c1-3-10-6(9)4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)

이성체 SMILES

CCOC(=O)C(C)C(=O)O

분자량

146.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: 1,3-dicarbonyl compounds Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

화학 및 물리적 특성

• 발화점(°C): 98 °C
• 끓는점(°C): 102 °C/2 mmHg
• 분자량: 146.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 146.058 Da
• Monoisotopic Mass: 146.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• 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