cyclononanone

• ChemBase ID: 108056
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=C1CCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCC1
• InChI: InChI=1S/C9H16O/c10-9-7-5-3-1-2-4-6-8-9/h1-8H2
• InChIKey: BAUZLFKYYIVGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclononanone
• IUPAC Traditional name: cyclononanone
• Synonyms: CYCLONONANONE; Cyclononanone; 环壬酮

Database IDs

• CAS Number: 3350-30-9
• EC Number: 222-108-9
• MDL Number: MFCD00001756
• Beilstein Number: 1280879
• PubChem SID: 162093936; 24892339
• PubChem CID: 76877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8219004
• LogD (pH = 7.4): 2.8219004
• Log P: 2.8219004
• Molar Refractivity: 42.0504 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26 °C(lit.)
• Boiling Point: 95-97 °C/18 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.959 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C9H16(=O)

DETAILS

Sigma Aldrich - C109002

Packaging
500 mg in glass bottle