4-Acetoxy-4'-butoxybenzophenone , CAS No.890099-87-3

CAS: 890099-87-3 Cat. No.: A957463 Molecular Weight: 312.365 PubChem CID: 24723027

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(=O)C
• IUPAC Name: [4-(4-butoxybenzoyl)phenyl] acetate
• InChIKey: ZPKQXWLICUBMRU-UHFFFAOYSA-N
• INCHI: 1S/C19H20O4/c1-3-4-13-22-17-9-5-15(6-10-17)19(21)16-7-11-18(12-8-16)23-14(2)20/h5-12H,3-4,13H2,1-2H3
• Isomeric SMILES: CCCCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(=O)C
• PubChem CID: 24723027
• Molecular Weight: 312.365

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenol ester - Phenoxy compound - Benzoyl - Aryl ketone - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 312.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 312.136 Da
• Monoisotopic Mass: 312.136 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 377.000
• 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