3-Naphthalen-2-yl-3-oxo-propionic acid methyl ester - ≥95% , CAS No.158053-33-9

CAS: 158053-33-9 Cat. No.: N1036074 EC Number: 673-414-8 PubChem CID: 2760160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(=O)C1=CC2=CC=CC=C2C=C1
• IUPAC Name: methyl 3-naphthalen-2-yl-3-oxopropanoate
• InChIKey: GSGIHNDYVVJGHS-UHFFFAOYSA-N
• INCHI: 1S/C14H12O3/c1-17-14(16)9-13(15)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3
• Isomeric SMILES: COC(=O)CC(=O)C1=CC2=CC=CC=C2C=C1
• Alternate CAS: 158053-33-9
• PubChem CID: 2760160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aryl ketone - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 228.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.079 Da
• Monoisotopic Mass: 228.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 298.000
• 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