DL-Apple Acid Diethyl Ester - ≥98%(GC) , CAS No.7554-12-3

CAS: 7554-12-3 Cat. No.: D155732 Fórmula: C₈H₁₄O₅ Peso molecular: 190.2 Número CE: 231-444-5

GRADE & PURITY ≥98%(GC)

Synonyms

M0024 | 59W97T99HI | Diethyl hydroxybutanedioate | Diethyl malate, >=97%, FG | Malic acid, diethyl ester | (R)-Hydroxy-butanedioic Acid Diethyl Ester | Diethyl2-hydroxysuccinate | Ethyl dl-malate | InChI=1/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

M0024 | 59W97T99HI | Diethyl hydroxybutanedioate | Diethyl malate, >=97%, FG | Malic acid, diethyl ester | (R)-Hydroxy-butanedioic Acid Diethyl Ester | Diethyl2-hydroxysuccinate | Ethyl dl-malate | InChI=1/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488182862

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182862

Sorrisos canónicos

CCOC(=O)CC(C(=O)OCC)O

IUPAC Name

diethyl 2-hydroxybutanedioate

InChIKey

VKNUORWMCINMRB-UHFFFAOYSA-N

INCHI

1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

SMILES isoméricas

CCOC(=O)CC(C(=O)OCC)O

Peso molecular

190.2

Reaxy-Rn

1725473

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1725473&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• External Descriptors: malate ester

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

Propriedades químicas e físicas

• Índice de refração: 1.43
• Ponto de inflamação (°C): 85 °C
• Ponto de ebulição (°C): 255 °C
• Peso molecular: 190.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 190.084 Da
• Monoisotopic Mass: 190.084 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 177.000
• 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