chempirical

4,4-Dimethyl-1-phenyl-1-penten-3-one

C13H16OCAS 538-44-3188.27 g/mol

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O
AlkeneKetone

Properties

Molecular formula
C13H16O
Molar mass
188.27 g/mol
Exact mass
188.1201 Da
Melting point
43 °C
Boiling point
152 °C (at 17 Torr)
logP
3.31Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
538-44-3
SMILES
CC(C)(C)C(=O)C=Cc1ccccc1
InChIKey
YHFHIZDYJXYXOJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3

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Names and synonyms

7 names
  • 1-Penten-3-one, 4,4-dimethyl-1-phenyl-
  • Benzalpinacolone
  • Benzylidenepinacolone
  • tert-Butyl styryl ketone
  • 2,2-Dimethyl-5-phenyl-4-penten-3-one
  • 1,1-Dimethylethyl styryl ketone
  • NSC 15299

Reactions

Work with 4,4-Dimethyl-1-phenyl-1-penten-3-one

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

(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one35225-79-753 % similar Dibenzylideneacetone538-58-953 % similar 4-Phenyl-3-buten-2-one122-57-653 % similar trans-4-Phenyl-3-buten-2-one1896-62-453 % similar trans-Chalcone614-47-150 % similar Chalcone94-41-750 % similar Methyl cinnamate103-26-449 % similar Cinnamoyl chloride102-92-148 % similar

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

Same formula

[[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene1092536-54-3 2-Cyclohexylbenzaldehyde128323-04-6 5-Methyl-2-phenyl-2-hexenal21834-92-4 4-(4-Methylphenyl)cyclohexanone40503-90-0 Cyclohexyl phenyl ketone712-50-5 2-Benzylcyclohexanone946-33-8

Elsewhere

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