5-(2-methylpropyl)cyclohexane-1,3-dione

• ChemBase ID: 91522
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O=C1CC(CC(C)C)CC(=O)C1
• Canonical SMILES: CC(CC1CC(=O)CC(=O)C1)C
• InChI: InChI=1S/C10H16O2/c1-7(2)3-8-4-9(11)6-10(12)5-8/h7-8H,3-6H2,1-2H3
• InChIKey: LQNQODXUTPLCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(2-methylpropyl)cyclohexane-1,3-dione
• Synonyms: 5-Isopropyl-1,3-cyclohexanedione hydrate; 5-(2-Methylprop-1-yl)cyclohexane-1,3-dione; 1,3-Dioxo-5-isobutylcyclohexane; 5-Isobutylcyclohexane-1,3-dione 98%; 5-异丙基-1,3-环己二酮

Database IDs

• CAS Number: 18456-87-6; 57641-95-9
• MDL Number: MFCD00075263; MFCD00129458
• PubChem SID: 162078221
• PubChem CID: 2736673

CALCULATED PROPERTIES

• Acid pKa: 7.7959104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.281896
• LogD (pH = 7.4): 2.1374917
• Log P: 2.2840865
• Molar Refractivity: 47.2398 cm^3
• Polarizability: 18.565256 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129°C; 78-82°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 99%