Ethyl 2-acetoxycyclopropanecarboxylate - ≥95% , CAS No.72229-07-3

CAS: 72229-07-3 Cat. No.: E697037 分子式: C₈H₁₂O₄ 分子量: 172.18 EC番号: 849-994-5 PubChem CID: 274392

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

CCOC(=O)C1CC1OC(=O)C

IUPAC Name

ethyl 2-acetyloxycyclopropane-1-carboxylate

InChIKey

UWYCEOHZDOYNHX-UHFFFAOYSA-N

INCHI

1S/C8H12O4/c1-3-11-8(10)6-4-7(6)12-5(2)9/h6-7H,3-4H2,1-2H3

異性体SMILES

CCOC(=O)C1CC1OC(=O)C

PubChem CID

274392

分子量

172.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids and derivatives. These are organic compounds containing a carboxyl group (or a derivative thereof) attached to a cyclopropane ring.
• 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: 172.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1