Ethyl (5-formyl-2-methoxyphenoxy)acetate - ≥95% , CAS No.51336-38-0

CAS: 51336-38-0 Cat. No.: E1063378 分子式: C₁₂H₁₄O₅ 分子量: 238.24 PubChem CID: 2202767

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)COC1=C(C=CC(=C1)C=O)OC
• IUPAC Name: ethyl 2-(5-formyl-2-methoxyphenoxy)acetate
• InChIKey: IMYPNIHUTHAJGN-UHFFFAOYSA-N
• INCHI: 1S/C12H14O5/c1-3-16-12(14)8-17-11-6-9(7-13)4-5-10(11)15-2/h4-7H,3,8H2,1-2H3
• 異性体SMILES: CCOC(=O)COC1=C(C=CC(=C1)C=O)OC
• PubChem CID: 2202767
• 分子量: 238.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 238.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 238.084 Da
• Monoisotopic Mass: 238.084 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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