cycloundecanone

• ChemBase ID: 79666
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: O=C1CCCCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCC1
• InChI: InChI=1S/C11H20O/c12-11-9-7-5-3-1-2-4-6-8-10-11/h1-10H2
• InChIKey: UPOSSYJVWXLPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloundecanone
• IUPAC Traditional name: cycloundecanone
• Synonyms: cycloundecan-1-one; Cycloundecanone; 环十一酮

Database IDs

• CAS Number: 878-13-7
• EC Number: 212-899-9
• MDL Number: MFCD00003715
• Beilstein Number: 1617293
• PubChem SID: 24858078; 162044429; 24846556
• PubChem CID: 13420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7110376
• LogD (pH = 7.4): 3.7110376
• Log P: 3.7110376
• Molar Refractivity: 51.2524 cm^3
• Polarizability: 20.341894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C/4 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481; n20/D 1.481(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.5% (GC)
• Grade: puriss.
• Linear Formula: C11H20(=O)

DETAILS

Sigma Aldrich - 101869

Packaging
1, 5 g in glass bottle