Diethyl trans-3-Hexenedioate - ≥98%(GC) , CAS No.57042-08-7

CAS: 57042-08-7 Cat. No.: D154211 Fórmula: C₁₀H₁₆O₄ Peso molecular: 200.23

GRADE & PURITY ≥98%(GC)

Synonyms

Diethyl trans-2-Butene-1,4-dicarboxylate | Diethyl trans-3-Hexenedioate | NSC99233 | NSC-99233 | D88832 | YIDKJPKYCLMJQW-AATRIKPKSA-N | B1592 | diethyl (E)-hex-3-enedioate | trans-3-Hexenedioic Acid Diethyl Ester | MFCD00191608 | trans-2-butene-1,4dicarbo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Diethyl trans-2-Butene-1,4-dicarboxylate | Diethyl trans-3-Hexenedioate | NSC99233 | NSC-99233 | D88832 | YIDKJPKYCLMJQW-AATRIKPKSA-N | B1592 | diethyl (E)-hex-3-enedioate | trans-3-Hexenedioic Acid Diethyl Ester | MFCD00191608 | trans-2-butene-1,4dicarbo

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

488195687

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195687

Sonrisas canónicas

CCOC(=O)CC=CCC(=O)OCC

IUPAC Name

diethyl (E)-hex-3-enedioate

InChIKey

YIDKJPKYCLMJQW-AATRIKPKSA-N

INCHI

1S/C10H16O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+

Isómeros SMILES

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

Peso molecular

200.23

Reaxy-Rn

1783790

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1783790&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive
• Índice de refracción: 1.44
• Punto de inflamación (°C): 111 °C
• Peso molecular: 200.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1