3,3,3-Trimethoxypropionitrile - ≥95% , CAS No.70138-31-7

CAS: 70138-31-7 Cat. No.: T1060498 EC Number: 959-590-1 PubChem CID: 144381

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(CC#N)(OC)OC
• IUPAC Name: 3,3,3-trimethoxypropanenitrile
• InChIKey: IPJDXQYLAATRJK-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO3/c1-8-6(9-2,10-3)4-5-7/h4H2,1-3H3
• Isomeric SMILES: COC(CC#N)(OC)OC
• Alternate CAS: 70138-31-7
• PubChem CID: 144381

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ortho esters

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ortho esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho esters
• Alternative Parents: Carboxylic acid orthoesters Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ortho ester - Carboxylic acid orthoester - Orthocarboxylic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ortho esters. These are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H).
• 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

• Molecular Weight: 145.160 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 145.074 Da
• Monoisotopic Mass: 145.074 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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