Diethyl benzylmalonate - ≥98% , CAS No.607-81-8

CAS: 607-81-8 Cat. No.: D122568 Fórmula: C₁₄H₁₈O₄ Peso molecular: 250.29 Beilstein Registry Number: 615793 Número CE: 210-142-7

GRADE & PURITY ≥98%

Synonyms

2-benzylmalonic acid diethyl ester | 1,1-BIS(ETHOXYCARBONYL)-2-PHENYLETHANE | diethyl (phenylmethyl)propanedioate | NSC 8720 | Diethyl 2-benzylmalonate # | NSC41169 | NSC-41169 | NSC631631 | NSC-631631 | benzyl-propanedioic acid diethyl ester | DTXSID4022

Storage

Room temperature

Shipped In

Normal

Visão geral

Diethyl benzylmalonate on condensation with 2-amino-benzimidazole yields 3-benzyl-4-hydroxypyrimid?o[1,2-a]benzimidazole-2-one

Specifications

Sinónimos

2-benzylmalonic acid diethyl ester | 1,1-BIS(ETHOXYCARBONYL)-2-PHENYLETHANE | diethyl (phenylmethyl)propanedioate | NSC 8720 | Diethyl 2-benzylmalonate # | NSC41169 | NSC-41169 | NSC631631 | NSC-631631 | benzyl-propanedioic acid diethyl ester | DTXSID4022

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504754333

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754333

Sorrisos canónicos

CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC

IUPAC Name

diethyl 2-benzylpropanedioate

InChIKey

ICZLTZWATFXDLP-UHFFFAOYSA-N

INCHI

1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

SMILES isoméricas

CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC

WGK Alemanha

3

Peso molecular

250.29

Beilstein

615793

Reaxy-Rn

615793

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=615793&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Benzenoid - 1,3-dicarbonyl compound - 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.486
• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): >110°C(230°F)
• Ponto de ebulição (°C): 162-163°C/10mmHg
• Peso molecular: 250.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 250.121 Da
• Monoisotopic Mass: 250.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 251.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 607-81-8, the molecular formula is C14H18O4, and the molecular weight is 250.29 g/mol. InChIKey ICZLTZWATFXDLP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.