chempirical

2-Benzylidenecyclohexanone

C13H14OCAS 5682-83-7186.25 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C13H14O
Molar mass
186.25 g/mol
Exact mass
186.1045 Da
Melting point
53 °C
Boiling point
180 °C
logP
3.21Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
5682-83-7
SMILES
O=C1CCCCC1=Cc1ccccc1
InChIKey
VCDPHYIZVFJQCD-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2

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Names and synonyms

5 names
  • Cyclohexanone, 2-(phenylmethylene)-
  • Cyclohexanone, 2-benzylidene-
  • 2-(Phenylmethylene)cyclohexanone
  • 2-Benzalcyclohexanone
  • NSC 145677

Work with 2-Benzylidenecyclohexanone

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

2,6-Dibenzylidenecyclohexanone897-78-965 % similar Amylcinnamaldehyde122-40-743 % similar Hexyl cinnamaldehyde101-86-041 % similar 3-(Phenylmethylene)-2,4-pentanedione4335-90-440 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-039 % similar 3-Methyl-4-phenyl-3-buten-2-one1901-26-439 % similar Diethyl benzylidenemalonate5292-53-538 % similar (2-Methyl-1-propen-1-yl)benzene768-49-038 % similar

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

Same formula

4-(1-Hexyn-1-yl)benzaldehyde175203-90-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook