Diethoxyacetonitrile - ≥97% , CAS No.6136-93-2

CAS: 6136-93-2 Cat. No.: D139084 Molecular Weight: 129.16 EC Number: 228-111-1

GRADE & PURITY ≥97%

Synonyms

Acetonitrile, 2,2-diethoxy- | Diethoxyacetonitrile | BP-11391 | Acetonitrile, diethoxy- | EINECS 228-111-1 | Z1117910237 | FT-0635990 | MFCD00043982 | SCHEMBL442012 | UDELMRIGXNCYLU-UHFFFAOYSA-N | InChI=1/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H | AM201

Storage

Room temperature

Shipped In

Normal

Overview

a chemical used for synthesis. With this chemical you can synthesize methyl 5-diethoxymethylimidazole-4-carboxylate by anionic cycloaddition of methyl isocyanoacetate to diethoxyacetonitrile. You can also synthesize ketoacetal, by Houben-Hoesch reaction of diethoxyacetonitrile with 1,2,4-trimethoxybenzene. Diethoxyacetonitrile is a 2,2-dialkoxyalkanenitrile derivative. Reaction of hydrocyanic acid with various ortho esters of aliphatic and aromatic acids in the presence of acidic catalyst has been reported to afford diethoxyacetonitrile. Houben-Hoesch reaction of diethoxyacetonitrile with 1,2,4-trimethoxybenzene affords tris(2,4,5-trimethoxyphenyl)methane

Specifications

Synonyms

Acetonitrile, 2, 2-diethoxy- | Diethoxyacetonitrile | BP-11391 | Acetonitrile, diethoxy- | EINECS 228-111-1 | Z1117910237 | FT-0635990 | MFCD00043982 | SCHEMBL442012 | UDELMRIGXNCYLU-UHFFFAOYSA-N | InChI=1/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H, 3-4H2, 1-2H | AM201

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185828
• Canonical Smiles: CCOC(C#N)OCC
• IUPAC Name: 2,2-diethoxyacetonitrile
• InChIKey: UDELMRIGXNCYLU-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(C#N)OCC
• WGK Germany: 3
• Molecular Weight: 129.16
• Reaxy-Rn: 1752653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752653&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°F): 120.2 °F
• Flash Point(°C): 49 °C
• Boil Point(°C): 167.7°C/773mmHg
• Melt Point(°C): -19~-18 °C
• Molecular Weight: 129.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 129.079 Da
• Monoisotopic Mass: 129.079 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.900
• 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