Diethyl 2-benzylsuccinate - ≥95% , CAS No.79909-18-5

CAS: 79909-18-5 Cat. No.: D698133 Molecular Weight: 264.32 PubChem CID: 576172

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥95%

Product Properties

• ALogP: 2.6

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(CC1=CC=CC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-benzylbutanedioate
• InChIKey: JZJPBADSXBZWAZ-UHFFFAOYSA-N
• INCHI: 1S/C15H20O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
• Isomeric SMILES: CCOC(=O)CC(CC1=CC=CC=C1)C(=O)OCC
• PubChem CID: 576172
• Molecular Weight: 264.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 264.320 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 264.136 Da
• Monoisotopic Mass: 264.136 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 282.000
• 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