CAS 38861-78-8|1-(4-Isobutylphenyl)ethan-1-one|4'-Isobutylacetophenone|1-[4-(2-methylpropyl)phenyl]ethan-1-one|1-[4-(2-Methylprop-1-yl)phenyl]ethan-1-one|1-[4-(2-methylpropyl)phenyl]ethanone|1-Acety...

General Information

Structure

Molecular Formula

C₁₂H₁₆O

Molecular Mass

176.25484

Exact Mass

176.12011513

Charge

InChI

InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3

InChIKey

KEAGRYYGYWZVPC-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1ccc(cc1)C(=O)C)C

Isomeric Smiles

O=C(c1ccc(cc1)CC(C)C)C

Calculated Properties

JChem

Acid pKa

16.220652

H Acceptors

H Donor

LogD (pH = 5.5)

3.2204711

LogD (pH = 7.4)

3.2204711

Log P

3.2204711

Molar Refractivity

55.2526

Polarizability

21.376717

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-(4-Isobutylphenyl)ethan-1-one4'-Isobutylacetophenone1-[4-(2-Methylprop-1-yl)phenyl]ethan-1-one1-Acetyl-4-isobutylbenzene4-(2-Methylpropyl)acetophenonep-Isobutylphenyl Methyl Ketone4-IBAP1-[4-(2-Methylpropyl)phenyl]ethanoneNSC 1730151-[4-(2-methylpropyl)phenyl]ethan-1-one1-[4-(2-Methylpropyl)phenyl]-1-ethanonep-Isobutylacetophenonep-Acetylisobutylbenzene4'-Isobutylacetophenone4'-异丁基苯乙酮

IUPAC name

1-[4-(2-methylpropyl)phenyl]ethan-1-one

IUPAC Traditional name

1-[4-(2-methylpropyl)phenyl]ethanone

Names and Identifiers

Registration numbers

PubChem CID

93214

PubChem SID

162044361

MDL Number

MFCD00027393