1-cyclohexylidenepropan-2-one

• ChemBase ID: 248286
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C(=C1CCCCC1)C(=O)C
• Canonical SMILES: CC(=O)C=C1CCCCC1
• InChI: InChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h7H,2-6H2,1H3
• InChIKey: KVSOBMXTKPYCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylidenepropan-2-one
• IUPAC Traditional name: 1-cyclohexylidenepropan-2-one
• Synonyms: 1-cyclohexylidenepropan-2-one

Database IDs

• MDL Number: MFCD00462181
• PubChem SID: 164304196
• PubChem CID: 13406

CALCULATED PROPERTIES

• Acid pKa: 19.759932
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.362549
• LogD (pH = 7.4): 2.362549
• Log P: 2.362549
• Molar Refractivity: 42.7988 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.108

Product Information

• Purity: 95%