4-(4-Acetyl-2-methoxy-5-nitrophenoxy)-butanoic Acid Ethyl Ester - ≥95% , CAS No.1031702-80-3

CAS: 1031702-80-3 Cat. No.: A993651 Molecular Weight: 325.31 PubChem CID: 71143209

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)C)OC
• IUPAC Name: ethyl 4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoate
• InChIKey: QFBXDFLAZPHMAN-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO7/c1-4-22-15(18)6-5-7-23-14-9-12(16(19)20)11(10(2)17)8-13(14)21-3/h8-9H,4-7H2,1-3H3
• Isomeric SMILES: CCOC(=O)CCCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)C)OC
• PubChem CID: 71143209
• Molecular Weight: 325.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrophenyl ethers Acetophenones Methoxyanilines Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Fatty acid esters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Acetophenone - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organic zwitterion - Organic oxide - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 325.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 325.116 Da
• Monoisotopic Mass: 325.116 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 421.000
• 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