4-Acetoxy-4'-ethylbenzophenone , CAS No.178860-08-7

CAS: 178860-08-7 Cat. No.: A974879 分子式: C₁₇H₁₆O₃ 分子量: 268.312 PubChem CID: 24723019

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

CCC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(=O)C

IUPAC Name

[4-(4-ethylbenzoyl)phenyl] acetate

InChIKey

LLRBDCYBJNSBOI-UHFFFAOYSA-N

INCHI

1S/C17H16O3/c1-3-13-4-6-14(7-5-13)17(19)15-8-10-16(11-9-15)20-12(2)18/h4-11H,3H2,1-2H3

異性体SMILES

CCC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(=O)C

PubChem CID

24723019

分子量

268.312

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Phenoxy compounds Benzoyl derivatives 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 - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 268.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 268.11 Da
• Monoisotopic Mass: 268.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 334.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 178860-08-7, the molecular formula is C17H16O3, and the molecular weight is 268.312 g/mol. InChIKey LLRBDCYBJNSBOI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.