Ethyl N,N-dibutyl-beta-alaninate , CAS No.20120-23-4

CAS: 20120-23-4 Cat. No.: E1325328 分子式: C₁₃H₂₇NO₂ 分子量: 229.36 EC番号: 243-525-2

Storage

Room temperature

Shipped In

Normal

仕様

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

CCCCN(CCCC)CCC(=O)OCC

IUPAC Name

ethyl 3-(dibutylamino)propanoate

InChIKey

SVFAGVSFZREYAA-UHFFFAOYSA-N

INCHI

1S/C13H27NO2/c1-4-7-10-14(11-8-5-2)12-9-13(15)16-6-3/h4-12H2,1-3H3

分子量

229.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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: 229.360 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 229.204 Da
• Monoisotopic Mass: 229.204 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 163.000
• 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