Ethyl 2-chloropentanoate - ≥95% , CAS No.118688-48-5

CAS: 118688-48-5 Cat. No.: E1019512 分子式: C₇H₁₃O₂Cl 分子量: 164.62 EC番号: 855-478-0 PubChem CID: 529993

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCC(C(=O)OCC)Cl
• IUPAC Name: ethyl 2-chloropentanoate
• InChIKey: ZAOIIUSDMKVQJW-UHFFFAOYSA-N
• INCHI: 1S/C7H13ClO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
• 異性体SMILES: CCCC(C(=O)OCC)Cl
• PubChem CID: 529993
• 分子量: 164.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl chloride - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 164.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 164.06 Da
• Monoisotopic Mass: 164.06 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 104.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1