3,3,3-Triethoxyprop-1-yne - ≥97% , CAS No.42217-00-5

CAS: 42217-00-5 Cat. No.: T1027429 Numero EC: 830-878-8 PubChem CID: 10920972

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

CCOC(C#C)(OCC)OCC

IUPAC Name

3,3,3-triethoxyprop-1-yne

InChIKey

MXIIFPFEQROLEO-UHFFFAOYSA-N

INCHI

1S/C9H16O3/c1-5-9(10-6-2,11-7-3)12-8-4/h1H,6-8H2,2-4H3

Isomeri SMILES

CCOC(C#C)(OCC)OCC

CAS alternativo

42217-00-5

PubChem CID

10920972

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ortho esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho esters
• Alternative Parents: Carboxylic acid orthoesters Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ortho ester - Carboxylic acid orthoester - Orthocarboxylic acid derivative - Acetylide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 172.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 139.000
• 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