chempirical

1,4-Diacetylbenzene

C10H10O2CAS 1009-61-6162.19 g/mol

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OO
Ketone

Properties

Molecular formula
C10H10O2
Molar mass
162.19 g/mol
Exact mass
162.0681 Da
Melting point
111–113 °C
Boiling point
115–120 °C (at 2 Torr)
logP
2.09Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1009-61-6
SMILES
CC(=O)c1ccc(C(C)=O)cc1
InChIKey
SKBBQSLSGRSQAJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

11 names
  • Ethanone, 1,1′-(1,4-phenylene)bis-
  • Benzene, p-diacetyl-
  • 1,1′-(1,4-Phenylene)bis[ethanone]
  • p-Diacetylbenzene
  • p-Acetylacetophenone
  • 4′-Acetylacetophenone
  • NSC 295548
  • 1,1′-(1,4-Phenylene)bis(ethan-1-one)
  • 1,1′-(1,4-Phenylene)diethanone
  • 1-(4-Acetylphenyl)ethanone
  • 1-(4-Acetylphenyl)ethan-1-one

Work with 1,4-Diacetylbenzene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4'-Diacetylbiphenyl787-69-983 % similar P-Methylacetophenone122-00-975 % similar Acetophenone98-86-274 % similar 1-(4-Iodophenyl)ethan-1-one13329-40-371 % similar 4-Acetylphenyl ether2615-11-471 % similar 4′-Fluoroacetophenone403-42-971 % similar P-Bromoacetophenone99-90-171 % similar P-Chloroacetophenone99-91-271 % similar

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

Same formula

Gamma-Phenyl-gamma-butyrolactone1008-76-0 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 3-Methylcinnamic acid14473-89-3

Elsewhere

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