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

CAS: 93-91-4 Cat. No.: B103859 Molecular Weight: 162.19 Beilstein Registry Number: 742413 EC Number: 202-286-4

GRADE & PURITY ≥98%

Synonyms

NSC-88942 | 1-METHYL-3-PHENYL-1,3-PROPANEDIONE | UNII-I3RUV8U115 | EINECS 202-286-4 | PHENYL-1,3-BUTANEDIONE, 1- | Acetoacetophenone | InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H | NSC 4015 | NSC-83581 | NSC-87898 | NSC-97232 | 1-Benzoyl-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC-88942 | 1-METHYL-3-PHENYL-1, 3-PROPANEDIONE | UNII-I3RUV8U115 | EINECS 202-286-4 | PHENYL-1, 3-BUTANEDIONE, 1- | Acetoacetophenone | InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H, 7H2, 1H | NSC 4015 | NSC-83581 | NSC-87898 | NSC-97232 | 1-Benzoyl-2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180319
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)CC(=O)C1=CC=CC=C1
• WGK Germany: 3
• RTECS: EK3540200
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Boil Point(°C): 261-262°C
• Melt Point(°C): 61°C
• Molecular Weight: 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

References

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