1-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 295295
• Molecular Formular: C17H26O
• Molecular Mass: 246.38774
• Monoisotopic Mass: 246.19836545
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)C(=O)C)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1C(=O)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3
• InChIKey: SGRDDUKVLKWIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2,4,6-triisopropylphenyl)ethanone
• Synonyms: 2',4',6'-Triisopropylacetophenone; 2',4',6'-三异丙基苯乙酮

Database IDs

• CAS Number: 2234-14-2
• EC Number: 218-779-2
• MDL Number: MFCD00015032
• Beilstein Number: 2051003
• PubChem SID: 180680826
• PubChem CID: 75224

CALCULATED PROPERTIES

• Acid pKa: 16.329027
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2659206
• LogD (pH = 7.4): 5.2659206
• Log P: 5.2659206
• Molar Refractivity: 79.0332 cm^3
• Polarizability: 30.446585 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85-88°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%