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

CAS: 93-91-4 Cat. No.: B103859 Summenformel: C₁₀H₁₀O₂ Molekulargewicht: 162.19 Beilstein Registry Number: 742413 EG-Nummer: 202-286-4

QUALITÄT & REINHEIT ≥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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488180319

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

RTECS

EK3540200

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive.
• Siedepunkt (°C): 261-262°C
• Schmelzpunkt (°C): 61°C
• Molekulargewicht: 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

Häufig gestellte Fragen

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.