Diethyl Ethyl(phenyl)malonate - ≥98%(GC) , CAS No.76-67-5

CAS: 76-67-5 Cat. No.: D155884 Peso molecular: 264.32 Beilstein Registry Number: 9(4)3385

GRADE & PURITY ≥98%(GC)

Synonyms

A838793 | W-104350 | Propanedioic acid, ethylphenyl-, diethyl ester | Diethyl 2-ethyl-2-phenylmalonate, 96% | Diethyl Ethylphenylpropanedioate | (major intermediate for phenobarbital and primidone) | AC-19987 | DTXSID5058802 | AS-14709 | A50569 | diethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A838793 | W-104350 | Propanedioic acid, ethylphenyl-, diethyl ester | Diethyl 2-ethyl-2-phenylmalonate, 96% | Diethyl Ethylphenylpropanedioate | (major intermediate for phenobarbital and primidone) | AC-19987 | DTXSID5058802 | AS-14709 | A50569 | diethyl

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488183793
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183793
• Sonrisas canónicas: CCC(C1=CC=CC=C1)(C(=O)OCC)C(=O)OCC
• IUPAC Name: diethyl 2-ethyl-2-phenylpropanedioate
• InChIKey: PKRVDBARWFJWEB-UHFFFAOYSA-N
• INCHI: 1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
• Isómeros SMILES: CCC(C1=CC=CC=C1)(C(=O)OCC)C(=O)OCC
• WGK Alemania: 3
• Peso molecular: 264.32
• Beilstein: 9(4)3385
• Reaxy-Rn: 668299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=668299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Índice de refracción: 1.491
• Punto de inflamación (°F): 230°F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 185°/15mm Hg
• Punto de fusión (°C): -7°C
• Peso molecular: 264.320 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• 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: 287.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1