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

CAS: 76-67-5 Cat. No.: D155884 Formula: C₁₅H₂₀O₄ Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488183793

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183793

Sorrisi canonici

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

Isomeri SMILES

CCC(C1=CC=CC=C1)(C(=O)OCC)C(=O)OCC

WGK Germania

3

Peso molecolare

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
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.491
• Punto di infiammabilità (°F): 230°F
• Punto di infiammabilità (°C): >110 °C
• Punto di ebollizione (°C): 185°/15mm Hg
• Punto di fusione (°C): -7°C
• Peso molecolare: 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