chempirical

1-(4-Butylphenyl)ethanone

C12H16OCAS 37920-25-5176.26 g/mol

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O
Ketone

Properties

Molecular formula
C12H16O
Molar mass
176.26 g/mol
Exact mass
176.1201 Da
Density
0.9862 g/mL (at 20 °C)
Boiling point
140–141 °C
logP
3.23Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Identifiers

CAS number
37920-25-5
SMILES
CCCCc1ccc(C(C)=O)cc1
InChIKey
MQESVSITPLILCO-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3

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Names and synonyms

6 names
  • Ethanone, 1-(4-butylphenyl)-
  • Acetophenone, 4′-butyl-
  • p-Butylacetophenone
  • 4′-Butylacetophenone
  • 4-n-Butylacetophenone
  • 1-(4-Butylphenyl)ethan-1-one

Work with 1-(4-Butylphenyl)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

1-(4-Pentylphenyl)ethanone37593-02-589 % similar P-Octylacetophenone10541-56-786 % similar 1-(4-Hexylphenyl)ethanone37592-72-686 % similar 1-(4-Heptylphenyl)ethanone37593-03-686 % similar 1-(4-Nonylphenyl)ethanone37593-05-886 % similar 1-(4-Propylphenyl)ethanone2932-65-279 % similar 4′-Ethylacetophenone937-30-463 % similar 4-N-Butylbenzamide107377-07-163 % 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-2-hexanone25870-62-6 1-Phenyl-3-hexanone29898-25-7

Elsewhere

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