chempirical

1-(4-Hexylphenyl)ethanone

C14H20OCAS 37592-72-6204.31 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C14H20O
Molar mass
204.31 g/mol
Exact mass
204.1514 Da
Boiling point
171–172 °C
logP
4.01Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
37592-72-6
SMILES
CCCCCCc1ccc(C(C)=O)cc1
InChIKey
WWBVHJKFJZBRSO-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Ethanone, 1-(4-hexylphenyl)-
  • p-n-Hexylacetophenone
  • 4′-Hexylacetophenone
  • p-Hexylacetophenone
  • 1-(4-Hexylphenyl)ethan-1-one
  • 4-Hexylacetophenone

Work with 1-(4-Hexylphenyl)ethanone

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

P-Octylacetophenone10541-56-7100 % similar 1-(4-Heptylphenyl)ethanone37593-03-6100 % similar 1-(4-Nonylphenyl)ethanone37593-05-8100 % similar 1-(4-Pentylphenyl)ethanone37593-02-596 % similar 1-(4-Butylphenyl)ethanone37920-25-586 % similar 1-(4-Propylphenyl)ethanone2932-65-273 % similar 4-Hexylbenzoic acid21643-38-963 % similar 4-Octylbenzoic acid3575-31-363 % similar

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

Same formula

Octanophenone1674-37-9 Lilial80-54-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook