Benzoylacetone - ≥98% , CAS No.93-91-4

CAS: 93-91-4 Cat. No.: B103859 Fórmula: C₁₀H₁₀O₂ Peso molecular: 162.19 Beilstein Registry Number: 742413 Número CE: 202-286-4

GRAU & PUREZA ≥98%

Synonyms

1-METHYL-3-PHENYL-1,3-PROPANEDIONE | PHENYL-1,3-BUTANEDIONE, 1- | Acetoacetophenone | 1-Benzoyl-2-propanone | 1-phenyl-butane-1,3 dione | 1-phenyl-butane-1,3-dione | 1-Phenylbutane-1,3-dione | 1-phenyl-1,3-butandione | 1-PHENYL-1,3-BUTANEDIONE | 4-OXO-4-P

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

1-METHYL-3-PHENYL-1,3-PROPANEDIONE | PHENYL-1,3-BUTANEDIONE, 1- | Acetoacetophenone | 1-Benzoyl-2-propanone | 1-phenyl-butane-1,3 dione | 1-phenyl-butane-1,3-dione | 1-Phenylbutane-1,3-dione | 1-phenyl-1,3-butandione | 1-PHENYL-1,3-BUTANEDIONE | 4-OXO-4-P

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488180319

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180319

Sorrisos canónicos

CC(=O)CC(=O)C1=CC=CC=C1

IUPAC Name

1-phenylbutane-1,3-dione

InChIKey

CVBUKMMMRLOKQR-UHFFFAOYSA-N

INCHI

1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

SMILES isoméricas

CC(=O)CC(=O)C1=CC=CC=C1

WGK Alemanha

3

RTECS

EK3540200

Peso molecular

162.19

Beilstein

742413

Reaxy-Rn

742413

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742413&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Beta-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1,3-diketone - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: a small molecule

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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive.
• Ponto de ebulição (°C): 261-262°C
• Ponto de fusão (°C): 61°C
• Peso molecular: 162.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 93-91-4, the molecular formula is C10H10O2, and the molecular weight is 162.19 g/mol. InChIKey CVBUKMMMRLOKQR-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.