CAS 943-27-1|1-(4-tert-butylphenyl)ethan-1-one|1-(4-tert-butylphenyl)ethanone|4'-(tert-Butyl)acetophenone|1-[4-(tert-Butyl)phenyl]ethan-1-one|1-[4-(tert-butyl)phenyl]ethan-1-one|4'-tert-Butylacetoph...

General Information

Structure

Molecular Formula

C₁₂H₁₆O

Molecular Mass

176.25484

Exact Mass

176.12011513

Charge

InChI

InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3

InChIKey

UYFJYGWNYQCHOB-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

16.203903

H Acceptors

H Donor

LogD (pH = 5.5)

3.0759497

LogD (pH = 7.4)

3.0759497

Log P

3.0759497

Molar Refractivity

55.1267

Polarizability

21.375366

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-(4-tert-butylphenyl)ethan-1-one

IUPAC Traditional name

1-(4-tert-butylphenyl)ethanone

Synonyms

4'-(tert-Butyl)acetophenone1-[4-(tert-Butyl)phenyl]ethan-1-one1-[4-(tert-butyl)phenyl]ethan-1-one4'-tert-ButylacetophenoneNSC 8261-[4-(1,1-Dimethylethyl)phenyl]ethanone4-tert-Butylphenyl Methyl Ketone4-tert-Butylacetophenone1-(4-tert-Butylphenyl)ethanone4′-tert-Butylacetophenone4′-叔丁基苯乙酮4'-tert-Butylacetophenone4'-叔丁基苯乙酮

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

PubChem SID

PubChem CID