cyclohexane-1,4-dione

• ChemBase ID: 69939
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1(=O)CCC(=O)CC1
• Canonical SMILES: O=C1CCC(=O)CC1
• InChI: InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
• InChIKey: DCZFGQYXRKMVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,4-dione
• IUPAC Traditional name: 1,4-cyclohexanedione
• Synonyms: 1,4-Cyclohexanedione; cyclohexane-1,4-dione; 1,4-Cyclohexanedione; Cyclohexan-1,4-dione 98%; 1,4-环己二酮

Database IDs

• CAS Number: 637-88-7
• EC Number: 211-306-0
• MDL Number: MFCD00001606
• Beilstein Number: 774152
• PubChem SID: 162035664; 24847666; 24857482
• PubChem CID: 12511
• CHEBI ID: 28286
• Chemspider ID: 11995
• KEGG ID: C08063
• Wikipedia Title: 1,4-Cyclohexanedione

CALCULATED PROPERTIES

• Acid pKa: 17.15153
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30897653
• LogD (pH = 7.4): 0.30897653
• Log P: 0.30897653
• Molar Refractivity: 28.8888 cm^3
• Polarizability: 11.225105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C; 76-80°C; 77-78.5 °C(lit.); 77–78.5 °C; 77-78°C; 78 - 79°C
• Boiling Point: 112°C/19.5mm; 112 °C; 132°C/20mm
• Flash Point: 132 °C; 132°C; 132°C(269°F); 269.6 °F
• Hydrophobicity(logP): -0.52

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• German water hazard class: 3
• Safety Statements: S22,S23,S24,S25
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: C6H8(=O)2

DETAILS

Sigma Aldrich - 125423

Packaging
10, 50 g in poly bottle