Ethyl 2-(3-formylphenoxy)-2-methylpropanoate - ≥98% , CAS No.131992-92-2

CAS: 131992-92-2 Cat. No.: E1238057 Summenformel: C₁₃H₁₆O₄ Molekulargewicht: 236.26

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(C)(C)OC1=CC=CC(=C1)C=O

IUPAC Name

ethyl 2-(3-formylphenoxy)-2-methylpropanoate

InChIKey

RSCRMFCGBFOWCA-UHFFFAOYSA-N

INCHI

1S/C13H16O4/c1-4-16-12(15)13(2,3)17-11-7-5-6-10(8-11)9-14/h5-9H,4H2,1-3H3

Molekulargewicht

236.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 236.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 236.105 Da
• Monoisotopic Mass: 236.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 273.000
• 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