4′-Isobutylacetophenone

C12H16OCAS 38861-78-8176.26 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C12H16O
Molar mass
176.26 g/mol
Exact mass
176.1201 Da
Boiling point
135 °C
logP
3.09Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 151 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P501

Identifiers

CAS number
38861-78-8
SMILES
CC(=O)c1ccc(CC(C)C)cc1
InChIKey
KEAGRYYGYWZVPC-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3

Weigh it out

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

Names and synonyms

12 names
  • 4'-Isobutylacetophenone
  • Ethanone, 1-[4-(2-methylpropyl)phenyl]-
  • Acetophenone, 4′-isobutyl-
  • 1-[4-(2-Methylpropyl)phenyl]ethanone
  • p-Isobutylacetophenone
  • p-Isobutylphenyl methyl ketone
  • 1-Acetyl-4-isobutylbenzene
  • 1-[4-(2-Methylpropyl)phenyl]-1-ethanone
  • 4-(2-Methylpropyl)acetophenone
  • p-Acetylisobutylbenzene
  • NSC 173015
  • 1-(4-Isobutylphenyl)ethan-1-one

Work with 4′-Isobutylacetophenone

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

4-Isobutylbenzoic acid38861-88-061 % similar 4′-Ethylacetophenone937-30-458 % similar 1,4-Diacetylbenzene1009-61-658 % similar 1-(4-Propylphenyl)ethanone2932-65-256 % similar 4-(2-Chloroethyl)acetophenone69614-95-555 % similar 1-[4-(1-Methylethyl)phenyl]ethanone645-13-653 % similar 1-(4-Butylphenyl)ethanone37920-25-553 % similar 4,4'-Diacetylbiphenyl787-69-952 % 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

PubChem CAS Common Chemistry NIST WebBook