2,2,7-trimethyloctane-3,5-dione

• ChemBase ID: 302402
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC(C)CC(=O)CC(=O)C(C)(C)C
• Canonical SMILES: CC(CC(=O)CC(=O)C(C)(C)C)C
• InChI: InChI=1S/C11H20O2/c1-8(2)6-9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3
• InChIKey: KEBPOWLGOOTMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,7-trimethyloctane-3,5-dione
• IUPAC Traditional name: 2,2,7-trimethyloctane-3,5-dione
• Synonyms: 2,2,7-Trimethyloctane-3,5-dione; 2,2,7-三甲基辛烷-3,5-二酮

Database IDs

• CAS Number: 69725-37-7
• EC Number: 000-000-0
• MDL Number: MFCD00511279

CALCULATED PROPERTIES

• Acid pKa: 7.957511
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5582829
• LogD (pH = 7.4): 3.4536796
• Log P: 3.5597937
• Molar Refractivity: 53.5689 cm^3
• Polarizability: 21.132933 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44°C/0.2mm
• Refractive Index: 1.4580

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98+%