1-cyclopropyl-2-hydroxyethan-1-one

• ChemBase ID: 236998
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1(CC1)C(=O)CO
• Canonical SMILES: OCC(=O)C1CC1
• InChI: InChI=1S/C5H8O2/c6-3-5(7)4-1-2-4/h4,6H,1-3H2
• InChIKey: BGNOMPKCDKPRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-hydroxyethanone
• Synonyms: 1-cyclopropyl-2-hydroxyethan-1-one

Database IDs

• MDL Number: MFCD19606092
• PubChem SID: 164292908
• PubChem CID: 20361677

CALCULATED PROPERTIES

• Acid pKa: 13.865606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06882799
• LogD (pH = 7.4): 0.06882784
• Log P: 0.06882799
• Molar Refractivity: 25.2962 cm^3
• Polarizability: 9.936498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.149

Product Information

• Purity: 95%