3-methyl-1-phenylbutan-2-one

• ChemBase ID: 107024
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: CC(C)C(=O)Cc1ccccc1
• Canonical SMILES: CC(C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C11H14O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: ZATIMOAGKJEVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylbutan-2-one
• IUPAC Traditional name: 3-methyl-1-phenylbutan-2-one
• Synonyms: BENZYL ISOPROPYL KETONE; Benzyl isopropyl ketone; 3-Methyl-1-phenyl-2-butanone; 3-甲基-1-苯基-2-丁酮

Database IDs

• CAS Number: 2893-05-2
• EC Number: 220-765-6
• MDL Number: MFCD00040487
• Beilstein Number: 2042880
• PubChem SID: 162093436
• PubChem CID: 76163

CALCULATED PROPERTIES

• Acid pKa: 15.644995
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1841416
• LogD (pH = 7.4): 3.1841416
• Log P: 3.1841416
• Molar Refractivity: 50.1181 cm^3
• Polarizability: 19.631237 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237-240°C
• Density: 0.968
• Refractive Index: 1.5040

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05202265

MP Biomedicals Rare Chemical collection