cyclohexane-1,2,3,4,5,6-hexone

• ChemBase ID: 126801
• Molecular Formular: C6O6
• Molecular Mass: 168.0606
• Monoisotopic Mass: 167.96948772
• SMILES: O=C1C(=O)C(=O)C(=O)C(=O)C1=O
• Canonical SMILES: O=C1C(=O)C(=O)C(=O)C(=O)C1=O
• InChI: InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: PKRGYJHUXHCUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,2,3,4,5,6-hexone
• IUPAC Traditional name: cyclohexanehexone
• Synonyms: hexaketocyclohexane; triquinoyl; Cyclohexanehexone; Hexaoxocyclohexane octahydrate; Triquinolyl octahydrate; Hexaketocyclohexane octahydrate; 六酮环己烷八水合物

Database IDs

• CAS Number: 527-31-1
• EC Number: 208-412-4
• MDL Number: MFCD00149074
• Beilstein Number: 2091040
• PubChem SID: 162221129
• PubChem CID: 68240
• Chemspider ID: 61541
• Wikipedia Title: Cyclohexanehexone

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7353181
• LogD (pH = 7.4): 1.7353181
• Log P: 1.7353181
• Molar Refractivity: 32.076 cm^3
• Polarizability: 11.984118 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%