Diethyl Ethoxymethylidenemalonate - ≥98%(GC) , CAS No.87-13-8

CAS: 87-13-8 Cat. No.: D134051 Peso molecular: 216.23 Beilstein Registry Number: 3469 Número EC: 201-725-7

GRADE & PURITY ≥98%(GC)

Synonyms

(Ethoxymethylene)malonic acid diethyl ester | PB43640 | 2-(1-sec-butoxypropylidene)malonic acid;Diethyl Ethoxymethylenemalonate | DEEMM | diethyl 2-(ethoxymethylene)propanedioate | 2-ethoxy-1,1-bis-(ethoxycarbonyl)ethene | DS-6667 | NSC9068 | NSC-9068 | (

Storage

Room temperature

Shipped In

Normal

Descripción general

Intermediate for the production of Flumequine.

Specifications

Sinónimos

(Ethoxymethylene)malonic acid diethyl ester | PB43640 | 2-(1-sec-butoxypropylidene)malonic acid;Diethyl Ethoxymethylenemalonate | DEEMM | diethyl 2-(ethoxymethylene)propanedioate | 2-ethoxy-1, 1-bis-(ethoxycarbonyl)ethene | DS-6667 | NSC9068 | NSC-9068 | (

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504751191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751191
• Sonrisas canónicas: CCOC=C(C(=O)OCC)C(=O)OCC
• IUPAC Name: diethyl 2-(ethoxymethylidene)propanedioate
• InChIKey: LTMHNWPUDSTBKD-UHFFFAOYSA-N
• INCHI: 1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3
• Isómeros SMILES: CCOC=C(C(=O)OCC)C(=O)OCC
• WGK Alemania: 1
• RTECS: OO1100000
• Peso molecular: 216.23
• Beilstein: 3469
• Reaxy-Rn: 609193
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=609193&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Vinylogous esters Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Solubilidad: Soluble in Chloroform, Dichloromethane and Methanol., Soluble in Chloroform, Dichloromethane and Methanol.
• Índice de refracción: 1.46
• Punto de inflamación (°F): 291.2 °F
• Punto de inflamación (°C): 155°C(lit.)
• Punto de ebullición (°C): 166 °C/19 mmHg
• Punto de fusión (°C): -33 °C
• Peso molecular: 216.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 216.1 Da
• Monoisotopic Mass: 216.1 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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

Referencias

1. Jiahao Yao, Zhuang Li, Xiuling Ji, Yaju Xue, Baozeng Ren, Hai Zhao, Yuhong Huang.  (2021)  Novel enzyme-metal-organic framework composite for efficient cadaverine production.  BIOCHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.bej.2021.108222]

2. Zhongqian Hu, Qingyou Deng, Shuaishuai Yang, Dongcai Guo.  (2020)  Preparation and fluorescence properties of novel 2-quinolone derivatives and their corresponding Eu(III) complexes.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2020.124861]