chempirical

1-Phenyl-2-hexanone

C12H16OCAS 25870-62-6176.26 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C12H16O
Molar mass
176.26 g/mol
Exact mass
176.1201 Da
Density
0.963 g/mL (at 20 °C)
Boiling point
130–131 °C (at 12 Torr)
logP
2.99Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Identifiers

CAS number
25870-62-6
SMILES
CCCCC(=O)Cc1ccccc1
InChIKey
DYQAZJQDLPPHNB-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • 2-Hexanone, 1-phenyl-
  • Benzyl butyl ketone
  • Butyl benzyl ketone
  • NSC 15336

Work with 1-Phenyl-2-hexanone

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

1-Phenyl-2-butanone1007-32-561 % similar Dibenzyl ketone102-04-561 % similar Butyl phenylacetate122-43-054 % similar 5-Nonanone502-56-754 % similar Valerophenone1009-14-953 % similar Pentyl benzeneacetate5137-52-053 % similar n-Butylbenzene104-51-852 % similar 4-Methyl-1-phenyl-2-pentanone5349-62-251 % similar

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

Same formula

1-(1,1-Dimethylethoxy)-3-ethenylbenzene105612-79-1 4-Cyclohexylphenol1131-60-8 2-Cyclohexylphenol119-42-6 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone1202-08-0 1-Phenylcyclohexanol1589-60-2 1-(4-Methylphenyl)-1-pentanone1671-77-8 1-Phenyl-3-hexanone29898-25-7 (+)-trans-2-Phenylcyclohexanol34281-92-0

Elsewhere

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