3,3-Diethoxypropionitrile - ≥95%(GC) , CAS No.2032-34-0

CAS: 2032-34-0 Cat. No.: D124213 Fórmula: C₇H₁₃NO₂ Peso molecular: 143.18 Beilstein Registry Number: 1754493 Número CE: 217-988-6

GRADE & PURITY ≥95%(GC)

Synonyms

3,3-Diethoxypropionitrile, 95% | cyanacetaldehyde diethylacetal | cyan-acetaldehyde diethyl-acetal | EINECS 217-988-6 | J-013214 | MFCD00040558 | Malonaldehydenitrile diethyl acetal | Acetaldehyde, cyano-, diethyl acetal | 3,3-Diethoxypropiononitrile | SC

Storage

Room temperature

Shipped In

Normal

Visão geral

3,3-Diethoxypropionitrile is a cyanide derivative. It undergoes reaction with urea in refluxing butanolic sodium butoxide to afford 4-amino-2(1H)-pyrimidinone and cytosine. Its physical properties (density, refractive index, boiling point and melting point) have been reported.

Specifications

Sinónimos

3,3-Diethoxypropionitrile, 95% | cyanacetaldehyde diethylacetal | cyan-acetaldehyde diethyl-acetal | EINECS 217-988-6 | J-013214 | MFCD00040558 | Malonaldehydenitrile diethyl acetal | Acetaldehyde, cyano-, diethyl acetal | 3,3-Diethoxypropiononitrile | SC

Especificações e pureza

≥95%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%(GC)

Nomes e identificadores

Pubchem Sid

504754872

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754872

Sorrisos canónicos

CCOC(CC#N)OCC

IUPAC Name

3,3-diethoxypropanenitrile

InChIKey

WBOXEOCWOCJQNK-UHFFFAOYSA-N

INCHI

1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3

SMILES isoméricas

CCOC(CC#N)OCC

WGK Alemanha

2

Peso molecular

143.18

Beilstein

1754493

Reaxy-Rn

1754493

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754493&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Acetal - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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

Propriedades químicas e físicas

• Índice de refração: 1.415
• Ponto de inflamação (°F): 183.2 °F
• Ponto de inflamação (°C): 84°C
• Ponto de ebulição (°C): 99°C/14mmHg
• Peso molecular: 143.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 143.095 Da
• Monoisotopic Mass: 143.095 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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