1-cyclohexylpropan-1-one

• ChemBase ID: 267695
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C(=O)(C1CCCCC1)CC
• Canonical SMILES: CCC(=O)C1CCCCC1
• InChI: InChI=1S/C9H16O/c1-2-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
• InChIKey: AMHOPTNGSNYSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpropan-1-one
• IUPAC Traditional name: 1-cyclohexyl-propan-1-one
• Synonyms: 1-cyclohexylpropan-1-one; 1-Cyclohexyl-1-propanone; Propionylcyclohexane; Cyclohexyl ethyl ketone; 环己基甲乙酮

Database IDs

• CAS Number: 1123-86-0
• EC Number: 214-380-2
• MDL Number: MFCD00060814
• PubChem SID: 164323605
• PubChem CID: 70748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.920318
• LogD (pH = 7.4): 2.920318
• Log P: 2.920318
• Molar Refractivity: 42.0239 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

• Density: 0.91
• Hydrophobicity(logP): 2.352

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 99%