1-(adamantan-1-yl)propan-2-one

• ChemBase ID: 229040
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C12(CC3CC(C2)CC(C1)C3)CC(=O)C
• Canonical SMILES: CC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20O/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h10-12H,2-8H2,1H3
• InChIKey: AIDPAFBRBBMNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)propan-2-one
• IUPAC Traditional name: 1-(adamantan-1-yl)propan-2-one
• Synonyms: 1-Adamantan-1-yl-propan-2-one

Database IDs

• CAS Number: 19835-39-3
• MDL Number: MFCD00277671
• PubChem SID: 164284950
• PubChem CID: 3686351

CALCULATED PROPERTIES

• Acid pKa: 19.569633
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6420362
• LogD (pH = 7.4): 2.6420362
• Log P: 2.6420362
• Molar Refractivity: 56.4886 cm^3
• Polarizability: 22.562275 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.07

Product Information

• Purity: 95%