2-(Benzyloxyethoxyethoxy)ethylamine - ≥97% , CAS No.86770-75-4

CAS: 86770-75-4 Cat. No.: E770282 分子式: C₁₃H₂₁NO₃ 分子量: 239.31

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)COCCOCCOCCN
• InChIKey: ZQZPJPHAPLBNCN-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO3/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5H,6-12,14H2
• 異性体SMILES: C1=CC=C(C=C1)COCCOCCOCCN
• 分子量: 239.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Dialkyl ethers Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

化学的性質と物理的性質

• 分子量: 239.310 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 239.152 Da
• Monoisotopic Mass: 239.152 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 161.000
• 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