2,2,4,4-tetramethylcyclopentan-1-one

• ChemBase ID: 797875
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(=O)C(CC(C1)(C)C)(C)C
• Canonical SMILES: O=C1CC(CC1(C)C)(C)C
• InChI: InChI=1S/C9H16O/c1-8(2)5-7(10)9(3,4)6-8/h5-6H2,1-4H3
• InChIKey: JDORIKSLMUURSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethylcyclopentan-1-one
• IUPAC Traditional name: 2,2,4,4-tetramethylcyclopentan-1-one
• Synonyms: 2,2,4,4-Tetramethyl-cyclopentanone

Database IDs

• CAS Number: 4694-11-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7296925
• LogD (pH = 7.4): 2.7296925
• Log P: 2.7296925
• Molar Refractivity: 41.7456 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%