1-(adamantan-1-yl)propan-1-one

• ChemBase ID: 307301
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C12(C(=O)CC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
• InChIKey: CUQIZWVVFUGCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)propan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)propan-1-one
• Synonyms: 1-(1-adamantyl)propan-1-one

Database IDs

• CAS Number: 1660-05-5
• MDL Number: MFCD01838797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4099376
• LogD (pH = 7.4): 3.4099376
• Log P: 3.4099376
• Molar Refractivity: 56.5663 cm^3
• Polarizability: 22.562275 Å^3
• Polar Surface Area: 17.07 Å^2