2-Cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)prop-2-EN-1-one - ≥95% , CAS No.41715-82-6

CAS: 41715-82-6 Cat. No.: C998240 Molecular Weight: 258.350

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1C)OC)C(=O)C(=C)C2CCCC2
• IUPAC Name: 2-cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)prop-2-en-1-one
• InChIKey: KMWVVBNIRPOBBU-UHFFFAOYSA-N
• INCHI: 1S/C17H22O2/c1-11-12(2)16(19-4)10-9-15(11)17(18)13(3)14-7-5-6-8-14/h9-10,14H,3,5-8H2,1-2,4H3
• Molecular Weight: 258.350

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: o-Xylenes Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Alkyl aryl ethers Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Xylene - O-xylene - Phenoxy compound - Alkyl aryl ether - Alpha-branched alpha,beta-unsaturated-ketone - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Ketone - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 258.350 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 258.162 Da
• Monoisotopic Mass: 258.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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