chempirical

Benzoylacetone

C10H10O2CAS 93-91-4162.19 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C10H10O2
Molar mass
162.19 g/mol
Exact mass
162.0681 Da
Density
1.056 g/mL (at 77.8 °C)
Melting point
56 °C
Boiling point
261.5 °C
logP
1.85Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
93-91-4
SMILES
CC(=O)CC(=O)c1ccccc1
InChIKey
CVBUKMMMRLOKQR-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

25 names · show all
  • 1,3-Butanedione, 1-phenyl-
  • 1-Phenyl-1,3-butanedione
  • Acetoacetophenone
  • Acetylbenzoylmethane
  • 2-Propanone, benzoyl-
  • 2-Acetylacetophenone
  • 1-Methyl-3-phenyl-1,3-propanedione
  • 1-Benzoyl-2-propanone
  • α-Acetylacetophenone
  • 4-Phenyl-2,4-butanedione
  • NSC 100655
  • NSC 4015
  • NSC 404283
  • NSC 405722
  • NSC 405723
  • NSC 405724
  • NSC 83580
  • NSC 83581
  • NSC 87898
  • NSC 88942
  • NSC 97232
  • NSC 97233
  • 1-Phenylbutan-1,3-dione
  • 4-Oxo-4-phenylbutan-2-one
  • 1-Phenylbutane-1,3-dione

Work with Benzoylacetone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Diphenyl-1,4-butanedione495-71-656 % similar Propiophenone93-55-055 % similar Benzoylacetic acid614-20-055 % similar 1-(2-Furanyl)-1,3-butanedione25790-35-653 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-052 % similar 2-Aminoacetophenone613-89-852 % similar Butyrophenone495-40-952 % similar Ethyl benzoylacetate94-02-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

γ-Phenyl-γ-butyrolactone1008-76-0 1,4-Diacetylbenzene1009-61-6 Methyl cinnamate103-26-4 Cinnamyl formate104-65-4 α-Methylcinnamic acid1199-77-5 Isosafrole120-58-1 4-Methoxy-2,3-dihydro-1H-inden-1-one13336-31-7 6-Methoxy-1-indanone13623-25-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia