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

• ChemBase ID: 79598
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: O=C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)C)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methylpropyl)phenyl]ethanone
• Synonyms: 1-[4-(2-Methylprop-1-yl)phenyl]ethan-1-one; 1-(4-Isobutylphenyl)ethan-1-one; 4'-Isobutylacetophenone; 4'-Isobutylacetophenone; 1-[4-(2-Methylpropyl)phenyl]ethanone; 1-Acetyl-4-isobutylbenzene; 1-[4-(2-Methylpropyl)phenyl]-1-ethanone; 4-(2-Methylpropyl)acetophenone; NSC 173015; p-Acetylisobutylbenzene; p-Isobutylacetophenone; p-Isobutylphenyl Methyl Ketone; 4-IBAP; 1-[4-(2-methylpropyl)phenyl]ethan-1-one; 4'-异丁基苯乙酮

Database IDs

• CAS Number: 38861-78-8
• EC Number: 254-159-8
• MDL Number: MFCD00027393
• Beilstein Number: 1935275
• PubChem SID: 162044361
• PubChem CID: 93214

CALCULATED PROPERTIES

• Acid pKa: 16.220652
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2204711
• LogD (pH = 7.4): 3.2204711
• Log P: 3.2204711
• Molar Refractivity: 55.2526 cm^3
• Polarizability: 21.376717 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Oil
• Boiling Point: 268°C
• Flash Point: >100°C; 54°C(129°F)
• Density: 0.952
• Refractive Index: 1.5180
• Hydrophobicity(logP): 3.537

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Light Sensitive/Air Sensitive/Store under Argon
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - I780065

A degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.

REFERENCES

• Reynolds, D., et al.: Pharm. Technol., 26, 48 (2002)
• Wasylaschuk, W., et al.: J. Pharm. Sci., 96, 106 (2002)