3,3,5,5-tetramethylcyclopentane-1,2-dione

• ChemBase ID: 138744
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: CC1(CC(C(=O)C1=O)(C)C)C
• Canonical SMILES: O=C1C(=O)C(CC1(C)C)(C)C
• InChI: InChI=1S/C9H14O2/c1-8(2)5-9(3,4)7(11)6(8)10/h5H2,1-4H3
• InChIKey: PSTFMALKVLSKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethylcyclopentane-1,2-dione
• IUPAC Traditional name: 3,3,5,5-tetramethylcyclopentane-1,2-dione
• Synonyms: 3,3,5,5-Tetramethyl-1,2-cyclopentanedione; 3,3,5,5-四甲基-1,2-环戊二酮

Database IDs

• CAS Number: 20633-06-1
• MDL Number: MFCD00134193
• PubChem SID: 162232995
• PubChem CID: 140719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0862777
• LogD (pH = 7.4): 3.0862777
• Log P: 3.0862777
• Molar Refractivity: 42.5424 cm^3
• Polarizability: 16.72679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H14O2