chempirical

3-Methyl-4-phenyl-3-buten-2-one

C11H12OCAS 1901-26-4160.22 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C11H12O
Molar mass
160.22 g/mol
Exact mass
160.0888 Da
Melting point
37–38 °C
Boiling point
130–135 °C (at 12 Torr)
logP
2.68Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
1901-26-4
SMILES
CC(=O)C(C)=Cc1ccccc1
InChIKey
BQJFBHBDOAIIGS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3

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Names and synonyms

5 names
  • 3-Buten-2-one, 3-methyl-4-phenyl-
  • 3-Methyl-4-phenylbut-3-en-2-one
  • Methyl α-methylstyryl ketone
  • 4-Phenyl-3-methyl-3-buten-2-one
  • NSC 46888

Work with 3-Methyl-4-phenyl-3-buten-2-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

3-(Phenylmethylene)-2,4-pentanedione4335-90-468 % similar α-Methylcinnamic acid1199-77-561 % similar (2-Methyl-1-propen-1-yl)benzene768-49-050 % similar α-Methylcinnamaldehyde101-39-347 % similar Phenyl-2-nitropropene705-60-243 % similar 4-Phenyl-3-buten-2-one122-57-642 % similar trans-4-Phenyl-3-buten-2-one1896-62-442 % similar 3-Methyl-3-penten-2-one565-62-841 % similar

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

Same formula

2-Methyl-1-tetralone1590-08-5 4-Methyl-1-tetralone19832-98-5 7-Methyl-1-tetralone22009-37-6 3,4-Dihydro-1-methyl-2(1H)-naphthalenone4024-14-0 Cyclobutyl phenyl ketone5407-98-7 Benzosuberone826-73-3

Elsewhere

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