1-cyclohexylpropan-2-one

• ChemBase ID: 126803
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=C(CC1CCCCC1)C
• Canonical SMILES: CC(=O)CC1CCCCC1
• InChI: InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3
• InChIKey: UHBZEAPZATVYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpropan-2-one
• IUPAC Traditional name: 1-cyclohexylpropan-2-one
• Synonyms: Cyclohexylacetone; Acetonylcyclohexane; Cyclohexylacetone; 环己基丙酮

Database IDs

• CAS Number: 622-45-7; 103-78-6
• EC Number: 203-143-9
• MDL Number: MFCD00019396
• Beilstein Number: 1209723
• PubChem SID: 162221131
• PubChem CID: 66899
• Chemspider ID: 60261
• Wikipedia Title: Cyclohexylacetone

CALCULATED PROPERTIES

• Acid pKa: 19.606684
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4083836
• LogD (pH = 7.4): 2.4083836
• Log P: 2.4083836
• Molar Refractivity: 41.9721 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-200°C
• Density: 0.905
• Refractive Index: 1.4528

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%