4,4-dimethyl-1-phenylpentan-3-one

• ChemBase ID: 118831
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)(C(C)(C)C)CCc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C13H18O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
• InChIKey: ABLXCWZAGVGYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-phenylpentan-3-one
• IUPAC Traditional name: 4,4-dimethyl-1-phenylpentan-3-one
• Synonyms: 4,4-dimethyl-1-phenylpentan-3-one

Database IDs

• MDL Number: MFCD11655210
• PubChem SID: 162098528
• PubChem CID: 11194826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.184725
• LogD (pH = 7.4): 4.184725
• Log P: 4.184725
• Molar Refractivity: 59.2201 cm^3
• Polarizability: 23.32547 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.136

Product Information

• Purity: 95+%