2-Naphthalenebutanoic acid， γ-oxo-， methyl ester - ≥95% , CAS No.1590-21-2

CAS: 1590-21-2 Cat. No.: N769574 Molecular Weight: 242.2699

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CCC(=O)C1=CC2=CC=CC=C2C=C1
• InChIKey: SUTZIVCVBFCEBY-UHFFFAOYSA-N
• INCHI: 1S/C15H14O3/c1-18-15(17)9-8-14(16)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10H,8-9H2,1H3
• Isomeric SMILES: COC(=O)CCC(=O)C1=CC2=CC=CC=C2C=C1
• Molecular Weight: 242.2699

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Butyrophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Naphthalenes Gamma-keto acids and derivatives Aryl alkyl ketones Fatty acid methyl esters Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Butyrophenone - Naphthalene - Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Fatty acid methyl ester - Fatty acid ester - Keto acid - Fatty acyl - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
• 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

• Boil Point(°C): 178-179°C at 0.7 mmHg
• Melt Point(°C): 74 °C
• Molecular Weight: 242.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.094 Da
• Monoisotopic Mass: 242.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• 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