1-cyclopropylpropan-2-one

• ChemBase ID: 237241
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1(CC1)CC(=O)C
• Canonical SMILES: CC(=O)CC1CC1
• InChI: InChI=1S/C6H10O/c1-5(7)4-6-2-3-6/h6H,2-4H2,1H3
• InChIKey: CTNXHXGIKSAADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylpropan-2-one
• IUPAC Traditional name: 1-cyclopropylpropan-2-one
• Synonyms: 1-cyclopropylpropan-2-one; 1-cyclopropylacetone; 1-Cyclopropyl-propan-2-one

Database IDs

• CAS Number: 4160-75-2
• MDL Number: MFCD02632334
• PubChem SID: 164293151
• PubChem CID: 537025

CALCULATED PROPERTIES

• Acid pKa: 19.60668
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0746775
• LogD (pH = 7.4): 1.0746775
• Log P: 1.0746775
• Molar Refractivity: 28.1691 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.765

Product Information

• Purity: 95%; 97%