4′-tert-Butylacetophenone

C12H16OCAS 943-27-1176.26 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C12H16O
Molar mass
176.26 g/mol
Exact mass
176.1201 Da
Melting point
17.7 °C
Boiling point
97–98 °C (at 0.8 Torr)
logP
3.19Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Flammable (GHS02)

Aggregated from 159 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
943-27-1
SMILES
CC(=O)c1ccc(C(C)(C)C)cc1
InChIKey
UYFJYGWNYQCHOB-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3

Weigh it out

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

Names and synonyms

10 names
  • Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-
  • Acetophenone, 4′-tert-butyl-
  • 1-[4-(1,1-Dimethylethyl)phenyl]ethanone
  • p-tert-Butylacetophenone
  • p-tert-Butylacetylbenzene
  • NSC 826
  • 4-tert-Butylphenyl methyl ketone
  • 1-(4-tert-Butylphenyl)ethanone
  • 4-t-Butylacetophenone
  • 1-[4-(tert-Butyl)phenyl]ethan-1-one

Work with 4′-tert-Butylacetophenone

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

1,4-Diacetylbenzene1009-61-665 % similar 1-(4-(Trifluoromethyl)phenyl)ethan-1-one709-63-762 % similar p-(tert-Butyl)benzamide56108-12-459 % similar 4,4'-Diacetylbiphenyl787-69-958 % similar 4-tert-Butylbenzoyl chloride1710-98-157 % similar para-tert-Butylbenzoic acid98-73-757 % similar Iht-pi 18568400-54-456 % similar 4-tert-Butylbenzophenone22679-54-555 % 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 Pentamethylbenzaldehyde17432-38-1 1-Phenyl-2-hexanone25870-62-6

Elsewhere

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