1-cyclopentylethan-1-one

• ChemBase ID: 57447
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1CC(CC1)C(=O)C
• Canonical SMILES: CC(=O)C1CCCC1
• InChI: InChI=1S/C7H12O/c1-6(8)7-4-2-3-5-7/h7H,2-5H2,1H3
• InChIKey: LKENTYLPIUIMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylethan-1-one
• IUPAC Traditional name: ethanone, 1-cyclopentyl-
• Synonyms: 1-Cyclopentyl-ethanone; 1-Cyclopentylethanone; 1-cyclopentylethan-1-one

Database IDs

• CAS Number: 6004-60-0
• MDL Number: MFCD00060799
• PubChem SID: 162062210
• PubChem CID: 22326

CALCULATED PROPERTIES

• Acid pKa: 19.477036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7752134
• LogD (pH = 7.4): 1.7752134
• Log P: 1.7752134
• Molar Refractivity: 32.796 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%