cycloheptane-1,3-dione

• ChemBase ID: 70240
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(=O)CC(=O)CCCC1
• Canonical SMILES: O=C1CCCCC(=O)C1
• InChI: InChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2
• InChIKey: DBOVMTXPZWVYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptane-1,3-dione
• IUPAC Traditional name: cycloheptane-1,3-dione
• Synonyms: 1,3-Cycloheptanedione; Cycloheptane-1,3-dione; 1,3-环庚二酮

Database IDs

• CAS Number: 1194-18-9
• MDL Number: MFCD01863735
• PubChem SID: 162035963; 24873858
• PubChem CID: 4072367

CALCULATED PROPERTIES

• Acid pKa: 8.196611
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2646077
• LogD (pH = 7.4): 1.2011678
• Log P: 1.2654796
• Molar Refractivity: 33.5416 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C7H10(=O)2

DETAILS

Sigma Aldrich - 515981

Packaging
1 g in glass bottle